ID: ALA2382062

Max Phase: Preclinical

Molecular Formula: C23H30N4O5

Molecular Weight: 442.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H30N4O5/c24-13-5-4-8-19(21(25)29)26-22(30)20(14-16-9-11-18(28)12-10-16)27-23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,9-12,19-20,28H,4-5,8,13-15,24H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20-/m0/s1

Standard InChI Key:  AANWJAGWXWKADG-PMACEKPBSA-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: 442.52

Molecular Weight (Monoisotopic): 442.2216

AlogP: 1.33

#Rotatable Bonds: 12

Polar Surface Area: 156.77

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.42

CX Basic pKa: 10.28

CX LogP: 0.62

CX LogD: -1.02

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: 0.10

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