ID: ALA543801

Max Phase: Preclinical

Molecular Formula: C34H42ClN3O6

Molecular Weight: 587.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C(=O)OCC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(C)c1.Cl

Standard InChI:  InChI=1S/C34H41N3O6.ClH/c1-23-18-24(2)31(25(3)19-23)33(40)42-22-30(38)28(16-10-11-17-35)36-32(39)29(20-26-12-6-4-7-13-26)37-34(41)43-21-27-14-8-5-9-15-27;/h4-9,12-15,18-19,28-29H,10-11,16-17,20-22,35H2,1-3H3,(H,36,39)(H,37,41);1H/t28-,29-;/m0./s1

Standard InChI Key:  ZYXJKNAIYITNLL-OCPPCWRMSA-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: 587.72

Molecular Weight (Monoisotopic): 587.2995

AlogP: 4.49

#Rotatable Bonds: 15

Polar Surface Area: 136.82

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.55

CX Basic pKa: 10.00

CX LogP: 6.12

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -0.09

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