ID: ALA2382063

Max Phase: Preclinical

Molecular Formula: C26H36N4O3

Molecular Weight: 452.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1

Standard InChI:  InChI=1S/C26H36N4O3/c1-26(2,3)20-14-12-19(13-15-20)24(32)30-22(17-18-9-5-4-6-10-18)25(33)29-21(23(28)31)11-7-8-16-27/h4-6,9-10,12-15,21-22H,7-8,11,16-17,27H2,1-3H3,(H2,28,31)(H,29,33)(H,30,32)/t21-,22-/m0/s1

Standard InChI Key:  ZRVAEWDTJYZZHA-VXKWHMMOSA-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: 452.60

Molecular Weight (Monoisotopic): 452.2787

AlogP: 2.42

#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: 12.36

CX Basic pKa: 10.20

CX LogP: 2.82

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.34

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