ID: ALA3276548

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O4

Molecular Weight: 361.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C17H16ClN3O4/c18-11-3-6-16(22)13(9-11)17(23)19-12-4-5-14(15(10-12)21(24)25)20-7-1-2-8-20/h3-6,9-10,22H,1-2,7-8H2,(H,19,23)

Standard InChI Key:  FPIKXHAYKNUQBW-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: 361.79

Molecular Weight (Monoisotopic): 361.0829

AlogP: 3.81

#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: 3.82

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.86

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