ID: ALA3706525

PubChem CID: 122197280

Max Phase: Preclinical

Molecular Formula: C38H49N5O6

Molecular Weight: 671.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C38H49N5O6/c1-38(2,3)42-37(49)32-20-26-14-7-8-15-27(26)22-43(32)23-33(44)30(19-24-11-5-4-6-12-24)40-36(48)31(21-34(45)46)41-35(47)29-18-17-25-13-9-10-16-28(25)39-29/h4-6,9-13,16-18,26-27,30-33,44H,7-8,14-15,19-23H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)(H,45,46)/t26-,27+,30-,31-,32-,33+/m0/s1

Standard InChI Key:  ROBIWNSFIUPVJO-UGJKXSETSA-N

Molfile:  

     RDKit          2D

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 21 50  1  6
 19 51  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3706525

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 671.84

Molecular Weight (Monoisotopic): 671.3683

AlogP: 3.69

#Rotatable Bonds: 12

Polar Surface Area: 160.96

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa: 8.47

CX LogP: 1.23

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 0.00

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]

Source

Source(1):

• Curated Drug Metabolism Pathways