NAV

(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

Identification

Generic Name
(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
DrugBank Accession Number
DB07855
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 301.3452
Monoisotopic: 301.132745505
Chemical Formula
C18H15N5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
UcAMP-dependent protein kinase inhibitor alphaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Phenylpyrimidines / Purines and purine derivatives / Aralkylamines / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Diphenylmethane / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CWHMAWBXRCDOEB-HNNXBMFYSA-N
InChI
InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1
IUPAC Name
(1S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine
SMILES
[H][C@](N)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1

References

General References
Not Available
PubChem Compound
16122632
PubChem Substance
99444326
ChemSpider
17279545
ZINC
ZINC000014961021
PDBe Ligand
GVJ
PDB Entries
2uvz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0388 mg/mLALOGPS
logP2.13ALOGPS
logP2.43Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.24Chemaxon
pKa (Strongest Basic)8.74Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.48 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity89.11 m3·mol-1Chemaxon
Polarizability32.64 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9185
Caco-2 permeable-0.7319
P-glycoprotein substrateNon-substrate0.6463
P-glycoprotein inhibitor INon-inhibitor0.945
P-glycoprotein inhibitor IINon-inhibitor0.9157
Renal organic cation transporterNon-inhibitor0.7424
CYP450 2C9 substrateNon-substrate0.8918
CYP450 2D6 substrateNon-substrate0.8811
CYP450 3A4 substrateNon-substrate0.7769
CYP450 1A2 substrateInhibitor0.7802
CYP450 2C9 inhibitorNon-inhibitor0.7217
CYP450 2D6 inhibitorNon-inhibitor0.9763
CYP450 2C19 inhibitorNon-inhibitor0.7313
CYP450 3A4 inhibitorNon-inhibitor0.6355
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5425
Ames testAMES toxic0.7576
CarcinogenicityNon-carcinogens0.9362
BiodegradationNot ready biodegradable0.9957
Rat acute toxicity1.9869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.986
hERG inhibition (predictor II)Non-inhibitor0.7384
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pi1-2940000000-f4bd65d89a6e2ffedae2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-181a80e58840b089ab7f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0069000000-92f387e4d401cbcc9a2c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0095000000-6637077020ecefc0d908
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-852e0a0b7ec4ae9474ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4j-0941000000-274ea612668269bcebf8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-da304a12d5eca5103a87
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.81874
predicted
DeepCCS 1.0 (2019)
[M+H]+171.17671
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.19633
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cAMP-dependent protein kinase catalytic subunit alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
Gene Name
PRKACA
Uniprot ID
P17612
Uniprot Name
cAMP-dependent protein kinase catalytic subunit alpha
Molecular Weight
40589.38 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. cAMP-dependent protein kinase inhibitor alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase a catalytic subunit binding
Specific Function
Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
Gene Name
PKIA
Uniprot ID
P61925
Uniprot Name
cAMP-dependent protein kinase inhibitor alpha
Molecular Weight
7988.435 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52