ID: ALA1921830

Max Phase: Preclinical

Molecular Formula: C29H37N3O6

Molecular Weight: 523.63

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C29H37N3O6/c1-20(2)16-25-27(34)30-23(18-33)10-6-7-15-37-24-13-11-21(12-14-24)17-26(28(35)31-25)32-29(36)38-19-22-8-4-3-5-9-22/h3-5,8-9,11-14,18,20,23,25-26H,6-7,10,15-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,25-,26-/m0/s1

Standard InChI Key:  XDUMWRSQXUPAII-RNXOBYDBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 523.63

Molecular Weight (Monoisotopic): 523.2682

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 122.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.02

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: 0.84

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]

2. Schumann NC, Bruning J, Marshall AC, Abell AD..  (2019)  The role of N-terminal heterocycles in hydrogen bonding to α-chymotrypsin.,  29  (3): [PMID:30579793] [10.1016/j.bmcl.2018.12.032]

Source

Source(1):

• Scientific Literature