N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid
Star0
Identification
- Generic Name
- N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid
- DrugBank Accession Number
- DB03546
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 549.4975
Monoisotopic: 549.204647576 - Chemical Formula
- C22H30F3N5O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrifunctional purine biosynthetic protein adenosine-3 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KOLDLUFBEMUZIM-YNPGLMGXSA-N
- InChI
- InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1
- IUPAC Name
- (2S)-2-({4-[(3R)-6-[(2R,6S)-2,6-diamino-4-hydroxy-1,2,5,6-tetrahydropyrimidin-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid
- SMILES
- [H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)[C@@]([H])(CCCC1C(O)=N[C@]([H])(N)N[C@]1([H])N)C(O)(O)C(F)(F)F)C(O)=O
References
Clinical Trials
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
Property Value Source Water Solubility 0.782 mg/mL ALOGPS logP -2 ALOGPS logP -2.3 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.7 Chemaxon pKa (Strongest Basic) 7.74 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 240.82 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 123.09 m3·mol-1 Chemaxon Polarizability 50.68 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5659 Blood Brain Barrier - 0.6402 Caco-2 permeable - 0.7349 P-glycoprotein substrate Substrate 0.5353 P-glycoprotein inhibitor I Non-inhibitor 0.8847 P-glycoprotein inhibitor II Non-inhibitor 0.9545 Renal organic cation transporter Non-inhibitor 0.9123 CYP450 2C9 substrate Non-substrate 0.7677 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Non-substrate 0.5943 CYP450 1A2 substrate Non-inhibitor 0.8882 CYP450 2C9 inhibitor Non-inhibitor 0.8774 CYP450 2D6 inhibitor Non-inhibitor 0.9055 CYP450 2C19 inhibitor Non-inhibitor 0.8127 CYP450 3A4 inhibitor Non-inhibitor 0.8878 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9522 Ames test Non AMES toxic 0.786 Carcinogenicity Non-carcinogens 0.9532 Biodegradation Not ready biodegradable 0.9353 Rat acute toxicity 2.6180 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9948 hERG inhibition (predictor II) Non-inhibitor 0.7705
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.80202 predictedDeepCCS 1.0 (2019) [M+H]+ 221.63362 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.68002 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphoribosylglycinamide formyltransferase activity
- Specific Function
- Not Available
- Gene Name
- GART
- Uniprot ID
- P22102
- Uniprot Name
- Trifunctional purine biosynthetic protein adenosine-3
- Molecular Weight
- 107766.295 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52