ID: ALA3276559

Max Phase: Preclinical

Molecular Formula: C21H26ClN3O4

Molecular Weight: 419.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN(CCCC)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C21H26ClN3O4/c1-3-5-11-24(12-6-4-2)18-9-8-16(14-19(18)25(28)29)23-21(27)17-13-15(22)7-10-20(17)26/h7-10,13-14,26H,3-6,11-12H2,1-2H3,(H,23,27)

Standard InChI Key:  CCHJPFNXXFVNDW-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: 419.91

Molecular Weight (Monoisotopic): 419.1612

AlogP: 5.61

#Rotatable Bonds: 10

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: 0.12

CX LogP: 6.06

CX LogD: 5.76

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.56

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