ID: ALA3276551

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O4

Molecular Weight: 389.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C19H20ClN3O4/c1-12-4-2-3-9-22(12)16-7-6-14(11-17(16)23(26)27)21-19(25)15-10-13(20)5-8-18(15)24/h5-8,10-12,24H,2-4,9H2,1H3,(H,21,25)

Standard InChI Key:  NGBZJKWXLGTYPW-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: 389.84

Molecular Weight (Monoisotopic): 389.1142

AlogP: 4.58

#Rotatable Bonds: 4

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.55

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