ID: ALA2382000

Max Phase: Preclinical

Molecular Formula: C29H33ClN4O4

Molecular Weight: 537.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C29H33ClN4O4/c30-24-10-6-9-23(18-24)22-14-12-20(13-15-22)17-26(28(36)33-25(27(32)35)11-4-5-16-31)34-29(37)38-19-21-7-2-1-3-8-21/h1-3,6-10,12-15,18,25-26H,4-5,11,16-17,19,31H2,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1

Standard InChI Key:  APBQDXVAHFRLOH-UIOOFZCWSA-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: 537.06

Molecular Weight (Monoisotopic): 536.2190

AlogP: 3.94

#Rotatable Bonds: 13

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: 12.60

CX Basic pKa: 10.20

CX LogP: 4.02

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.35

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