(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide

ID: ALA3706527

Cas Number: 136522-17-3

PubChem CID: 9865804

Max Phase: Preclinical

Molecular Formula: C24H39N3O2

Molecular Weight: 401.60

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1

Standard InChI:  InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1

Standard InChI Key:  YJRJYYPXNAHNMD-LILSUDLASA-N

Molfile:  

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M  END

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 401.60Molecular Weight (Monoisotopic): 401.3042AlogP: 2.71#Rotatable Bonds: 6
Polar Surface Area: 78.59Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.26CX LogP: 2.92CX LogD: 0.78
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: 0.15

References

1. Li F, Lu J, Ma X..  (2014)  CPY3A4-mediated α-hydroxyaldehyde formation in saquinavir metabolism.,  42  [PMID:24212380] [10.1124/dmd.113.054874]