NAV

Aminocandin

Identification

Generic Name
Aminocandin
DrugBank Accession Number
DB05128
Background

Aminocandin is a new representative of the echinocandins that could potentially affect the cellular morphology and metabolic status of Candida albicans cells within biofilms.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1102.297
Monoisotopic: 1101.57464826
Chemical Formula
C56H79N9O14
Synonyms
Not Available
External IDs
  • HMR-3270
  • HMR3270
  • IP-960
  • IP960
  • NXL-201
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Pharmacology

Indication

Investigated for use/treatment in fungal infections.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
227472-48-2
InChI Key
UMNFJRNUJIBDSK-NMVZEWDOSA-N
InChI
InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
IUPAC Name
N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4'-(octyloxy)-[1,1'-biphenyl]-4-carboxamide
SMILES
CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)CC1=CC=C(O)C=C1)NCCN

References

General References
  1. Cateau E, Levasseur P, Borgonovi M, Imbert C: The effect of aminocandin (HMR 3270) on the in-vitro adherence of Candida albicans to polystyrene surfaces coated with extracellular matrix proteins or fibronectin. Clin Microbiol Infect. 2007 Mar;13(3):311-5. [Article]
PubChem Compound
16072305
PubChem Substance
175426949
ChemSpider
9854442
ChEBI
84073
Wikipedia
Aminocandin

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 Solubility0.0389 mg/mLALOGPS
logP1.27ALOGPS
logP-2.1Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.81Chemaxon
pKa (Strongest Basic)9.21Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count13Chemaxon
Polar Surface Area354.78 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity288.69 m3·mol-1Chemaxon
Polarizability117.73 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9229
Blood Brain Barrier-0.987
Caco-2 permeable-0.8006
P-glycoprotein substrateSubstrate0.8546
P-glycoprotein inhibitor INon-inhibitor0.7577
P-glycoprotein inhibitor IINon-inhibitor0.5204
Renal organic cation transporterNon-inhibitor0.8956
CYP450 2C9 substrateNon-substrate0.8481
CYP450 2D6 substrateNon-substrate0.8214
CYP450 3A4 substrateSubstrate0.6
CYP450 1A2 substrateNon-inhibitor0.9571
CYP450 2C9 inhibitorNon-inhibitor0.8926
CYP450 2D6 inhibitorNon-inhibitor0.7887
CYP450 2C19 inhibitorNon-inhibitor0.867
CYP450 3A4 inhibitorNon-inhibitor0.7826
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9082
Ames testNon AMES toxic0.727
CarcinogenicityNon-carcinogens0.6991
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.1232 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9724
hERG inhibition (predictor II)Inhibitor0.6616
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-9700000006-333a5fd0ab06687dc0ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000004-31353dbef4b46e99257a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gl0-9300000101-c86ad8692b11a044fba3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9100000102-d6c664650ce3d34b8ced
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-8800000009-2bcef0685ba2b8682f82
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00si-6900000136-6b24b792440f7040fb23
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 21, 2007 22:23 / Updated at June 12, 2020 16:52