ID: ALA1921833

Max Phase: Preclinical

Molecular Formula: C30H41N3O6

Molecular Weight: 539.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H41N3O6/c1-21(2)17-26-28(35)31-24(19-34)11-7-4-8-16-38-25-14-12-22(13-15-25)18-27(29(36)32-26)33-30(37)39-20-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,21,24,26-27,34H,4,7-8,11,16-20H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t24-,26-,27-/m0/s1

Standard InChI Key:  MKQMSEMFRMUHAS-URORMMCBSA-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: 539.67

Molecular Weight (Monoisotopic): 539.2995

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 125.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: 0.91

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