ID: ALA1921827

Max Phase: Preclinical

Molecular Formula: C28H35N3O6

Molecular Weight: 509.60

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C28H35N3O6/c1-19(2)15-24-26(33)29-22(17-32)9-6-14-36-23-12-10-20(11-13-23)16-25(27(34)30-24)31-28(35)37-18-21-7-4-3-5-8-21/h3-5,7-8,10-13,17,19,22,24-25H,6,9,14-16,18H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t22-,24-,25-/m0/s1

Standard InChI Key:  XHFUTOGUXWEPFS-HVCNVCAESA-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: 509.60

Molecular Weight (Monoisotopic): 509.2526

AlogP: 2.91

#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: 10.98

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: 0.86

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