ID: ALA2381989

Max Phase: Preclinical

Molecular Formula: C24H32N4O4

Molecular Weight: 440.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C24H32N4O4/c1-26-15-9-8-14-20(22(25)29)27-23(30)21(16-18-10-4-2-5-11-18)28-24(31)32-17-19-12-6-3-7-13-19/h2-7,10-13,20-21,26H,8-9,14-17H2,1H3,(H2,25,29)(H,27,30)(H,28,31)/t20-,21-/m0/s1

Standard InChI Key:  BRRSUUJUAISHKS-SFTDATJTSA-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: 440.54

Molecular Weight (Monoisotopic): 440.2424

AlogP: 1.88

#Rotatable Bonds: 13

Polar Surface Area: 122.55

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa: 10.54

CX LogP: 2.20

CX LogD: -0.69

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.06

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