ID: ALA291453

Max Phase: Preclinical

Molecular Formula: C37H37N3O8S

Molecular Weight: 683.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C(=O)OCC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c(C)c1

Standard InChI:  InChI=1S/C37H37N3O8S/c1-23-19-24(2)33(25(3)20-23)37(45)48-22-32(41)26(4)38-36(44)31(21-27-11-7-5-8-12-27)39-34(42)28-15-17-29(18-16-28)35(43)40-49(46,47)30-13-9-6-10-14-30/h5-20,26,31H,21-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t26-,31+/m1/s1

Standard InChI Key:  NNBPHYKERIZVOW-NEEKEDPPSA-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: 683.78

Molecular Weight (Monoisotopic): 683.2301

AlogP: 4.00

#Rotatable Bonds: 13

Polar Surface Area: 164.81

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.28

CX Basic pKa:

CX LogP: 6.21

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.18

Np Likeness Score: -0.54

References

1. Wagner BM, Smith RA, Coles PJ, Copp LJ, Ernest MJ, Krantz A..  (1994)  In vivo inhibition of cathepsin B by peptidyl (acyloxy)methyl ketones.,  37  (12): [PMID:8021922] [10.1021/jm00038a012]

Source

Source(1):

• Scientific Literature