ID: ALA2382066

Max Phase: Preclinical

Molecular Formula: C26H30N4O3

Molecular Weight: 446.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1)C(N)=O

Standard InChI:  InChI=1S/C26H30N4O3/c27-15-7-6-12-22(24(28)31)29-26(33)23(16-18-8-2-1-3-9-18)30-25(32)21-14-13-19-10-4-5-11-20(19)17-21/h1-5,8-11,13-14,17,22-23H,6-7,12,15-16,27H2,(H2,28,31)(H,29,33)(H,30,32)/t22-,23-/m0/s1

Standard InChI Key:  SJNFRKMKWHHPKU-GOTSBHOMSA-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: 446.55

Molecular Weight (Monoisotopic): 446.2318

AlogP: 2.28

#Rotatable Bonds: 11

Polar Surface Area: 127.31

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa: 10.20

CX LogP: 2.26

CX LogD: -0.34

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.18

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