ID: ALA3276557

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O4

Molecular Weight: 452.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C23H21ClN4O4/c24-16-6-9-22(29)19(14-16)23(30)25-17-7-8-20(21(15-17)28(31)32)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,14-15,29H,10-13H2,(H,25,30)

Standard InChI Key:  PRBWLOVONADDLQ-UHFFFAOYSA-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: 452.90

Molecular Weight (Monoisotopic): 452.1251

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 98.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa: 3.18

CX LogP: 5.15

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.73

References

1. Singh H, Singh AK, Sharma S, Iyer RN, Srivastava OP..  (1977)  Synthesis of 5-chloro-3'-nitro-4'-substituted salicylanilides, a new series of anthelmintic and antimicrobial agents.,  20  (6): [PMID:874957] [10.1021/jm00216a017]

Source

Source(1):

• Scientific Literature