ID: ALA592442

Max Phase: Preclinical

Molecular Formula: C21H20N6O5

Molecular Weight: 436.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C21H20N6O5/c1-32-18-8-4-15(5-9-18)20(28)25-19(10-16-12-22-13-23-16)21(29)26-24-11-14-2-6-17(7-3-14)27(30)31/h2-9,11-13,19H,10H2,1H3,(H,22,23)(H,25,28)(H,26,29)/b24-11+/t19-/m0/s1

Standard InChI Key:  AYBGAYZSZYOXQZ-AZCDICLMSA-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: 436.43

Molecular Weight (Monoisotopic): 436.1495

AlogP: 1.82

#Rotatable Bonds: 9

Polar Surface Area: 151.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 6.53

CX LogP: 1.78

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.23

References

1. Jin Y, Tan Z, He M, Tian B, Tang S, Hewlett I, Yang M..  (2010)  SAR and molecular mechanism study of novel acylhydrazone compounds targeting HIV-1 CA.,  18  (6): [PMID:20188575] [10.1016/j.bmc.2010.02.003]

Source

Source(1):

• Scientific Literature