ID: ALA430780

Max Phase: Preclinical

Molecular Formula: C30H32N2O6

Molecular Weight: 516.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H32N2O6/c1-20-14-21(2)27(22(3)15-20)29(35)37-19-25(33)17-31-28(34)26(16-23-10-6-4-7-11-23)32-30(36)38-18-24-12-8-5-9-13-24/h4-15,26H,16-19H2,1-3H3,(H,31,34)(H,32,36)/t26-/m0/s1

Standard InChI Key:  YFNGDKAHSBDZMX-SANMLTNESA-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: 516.59

Molecular Weight (Monoisotopic): 516.2260

AlogP: 3.99

#Rotatable Bonds: 11

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa:

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.33

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