N-(4-(azepan-1-yl)-3-nitrophenyl)-5-chloro-2-hydroxybenzamide

ID: ALA3276550

Chembl Id: CHEMBL3276550

PubChem CID: 12367701

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O4

Molecular Weight: 389.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C19H20ClN3O4/c20-13-5-8-18(24)15(11-13)19(25)21-14-6-7-16(17(12-14)23(26)27)22-9-3-1-2-4-10-22/h5-8,11-12,24H,1-4,9-10H2,(H,21,25)

Standard InChI Key:  KMNDHTZXSVIVCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3276550

   N-[4-(azepan-1-yl)-3-nitrophenyl]-5-chloro-2-hydroxybenzamide

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

Calculated Properties

Molecular Weight: 389.84

Molecular Weight (Monoisotopic): 389.1142

AlogP: 4.59

#Rotatable Bonds: 4

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.39

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.74

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