ID: ALA2382003

Max Phase: Preclinical

Molecular Formula: C30H36N4O4

Molecular Weight: 516.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)cc2)cc1

Standard InChI:  InChI=1S/C30H36N4O4/c1-21-10-14-24(15-11-21)25-16-12-22(13-17-25)19-27(29(36)33-26(28(32)35)9-5-6-18-31)34-30(37)38-20-23-7-3-2-4-8-23/h2-4,7-8,10-17,26-27H,5-6,9,18-20,31H2,1H3,(H2,32,35)(H,33,36)(H,34,37)/t26-,27-/m0/s1

Standard InChI Key:  MZFQRJMSGIWNTR-SVBPBHIXSA-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: 516.64

Molecular Weight (Monoisotopic): 516.2737

AlogP: 3.60

#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: 12.58

CX Basic pKa: 10.20

CX LogP: 3.93

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.19

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