ID: ALA3276556

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O4

Molecular Weight: 451.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C24H22ClN3O4/c25-18-6-9-23(29)20(14-18)24(30)26-19-7-8-21(22(15-19)28(31)32)27-12-10-17(11-13-27)16-4-2-1-3-5-16/h1-9,14-15,17,29H,10-13H2,(H,26,30)

Standard InChI Key:  JVPJVQSRTOKLLN-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: 451.91

Molecular Weight (Monoisotopic): 451.1299

AlogP: 5.59

#Rotatable Bonds: 5

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 5.68

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.52

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