ID: ALA1921836

Max Phase: Preclinical

Molecular Formula: C30H41N3O6S

Molecular Weight: 571.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](CO)NC1=O

Standard InChI:  InChI=1S/C30H41N3O6S/c1-21(2)16-26-28(35)31-24(18-34)20-40-15-7-6-14-38-25-12-10-22(11-13-25)17-27(29(36)32-26)33-30(37)39-19-23-8-4-3-5-9-23/h3-5,8-13,21,24,26-27,34H,6-7,14-20H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t24-,26+,27+/m1/s1

Standard InChI Key:  QVUJBTSPWNYVIX-STXQHDJLSA-N

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

Properties

Molecular Weight: 571.74

Molecular Weight (Monoisotopic): 571.2716

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.37

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: 0.82

References

1. Stuart BG, Coxon JM, Morton JD, Abell AD, McDonald DQ, Aitken SG, Jones MA, Bickerstaffe R..  (2011)  Molecular modeling: a search for a calpain inhibitor as a new treatment for cataractogenesis.,  54  (21): [PMID:21955158] [10.1021/jm200471r]

Source

Source(1):

• Scientific Literature