ID: ALA3357963

Max Phase: Preclinical

Molecular Formula: C22H23N7O3

Molecular Weight: 433.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-]

Standard InChI:  InChI=1S/C22H23N7O3/c23-11-12-25-21(31)18(13-16-7-3-1-4-8-16)28-22(32)19(27-20(30)15-26-29-24)14-17-9-5-2-6-10-17/h1-10,18-19H,12-15H2,(H,25,31)(H,27,30)(H,28,32)/t18-,19-/m0/s1

Standard InChI Key:  HXOHLJNPVFARRG-OALUTQOASA-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: 433.47

Molecular Weight (Monoisotopic): 433.1862

AlogP: 1.39

#Rotatable Bonds: 11

Polar Surface Area: 159.85

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -10.25

CX Basic pKa:

CX LogP: 0.97

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -0.33

References

1. Wammes AE, Hendriks TG, Amatdjais-Groenen HI, Wijdeven MA, van Hest JC, van Delft FL, Ritschel T, Rutjes FP..  (2014)  Influence of azide incorporation on binding affinity by small papain inhibitors.,  22  (20): [PMID:24972724] [10.1016/j.bmc.2014.06.001]

Source

Source(1):

• Scientific Literature