ID: ALA3276549

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O4

Molecular Weight: 375.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C18H18ClN3O4/c19-12-4-7-17(23)14(10-12)18(24)20-13-5-6-15(16(11-13)22(25)26)21-8-2-1-3-9-21/h4-7,10-11,23H,1-3,8-9H2,(H,20,24)

Standard InChI Key:  BRYBZRNLWFDPDU-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: 375.81

Molecular Weight (Monoisotopic): 375.0986

AlogP: 4.20

#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: 4.26

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.80

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