ID: ALA3276555

Max Phase: Preclinical

Molecular Formula: C20H22ClN3O4

Molecular Weight: 403.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C20H22ClN3O4/c1-2-15-5-3-4-10-23(15)17-8-7-14(12-18(17)24(27)28)22-20(26)16-11-13(21)6-9-19(16)25/h6-9,11-12,15,25H,2-5,10H2,1H3,(H,22,26)

Standard InChI Key:  DRFCLLNQJXCWEA-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: 403.87

Molecular Weight (Monoisotopic): 403.1299

AlogP: 4.98

#Rotatable Bonds: 5

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: 5.20

CX LogD: 4.90

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.51

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