ID: ALA2382004

Max Phase: Preclinical

Molecular Formula: C35H38N4O4

Molecular Weight: 578.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C35H38N4O4/c36-22-8-7-13-31(33(37)40)38-34(41)32(39-35(42)43-24-26-9-3-1-4-10-26)23-25-14-16-28(17-15-25)30-20-18-29(19-21-30)27-11-5-2-6-12-27/h1-6,9-12,14-21,31-32H,7-8,13,22-24,36H2,(H2,37,40)(H,38,41)(H,39,42)/t31-,32-/m0/s1

Standard InChI Key:  BGXRPFLJHLPYPK-ACHIHNKUSA-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: 578.71

Molecular Weight (Monoisotopic): 578.2893

AlogP: 4.96

#Rotatable Bonds: 14

Polar Surface Area: 136.54

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.55

CX Basic pKa: 10.20

CX LogP: 5.06

CX LogD: 2.46

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.09

References

1. Torkar A, Lenarčič B, Lah T, Dive V, Devel L..  (2013)  Identification of new peptide amides as selective cathepsin L inhibitors: the first step towards selective irreversible inhibitors?,  23  (10): [PMID:23562595] [10.1016/j.bmcl.2013.03.041]

Source

Source(1):

• Scientific Literature