5-chloro-2-hydroxy-N-(3-nitro-4-(4-phenylpiperazin-1-yl)phenyl)benzamide

ID: ALA3276557

Chembl Id: CHEMBL3276557

PubChem CID: 12367708

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O4

Molecular Weight: 452.90

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C23H21ClN4O4/c24-16-6-9-22(29)19(14-16)23(30)25-17-7-8-20(21(15-17)28(31)32)27-12-10-26(11-13-27)18-4-2-1-3-5-18/h1-9,14-15,29H,10-13H2,(H,25,30)

Standard InChI Key:  PRBWLOVONADDLQ-UHFFFAOYSA-N

Associated Targets(non-human)

Rodentolepis nana (555 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Agrobacterium tumefaciens (620 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton mentagrophytes (4846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Microsporum canis (872 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhi (4293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 452.90Molecular Weight (Monoisotopic): 452.1251AlogP: 4.53#Rotatable Bonds: 5
Polar Surface Area: 98.95Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.39CX Basic pKa: 3.18CX LogP: 5.15CX LogD: 4.85
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.44Np Likeness Score: -1.73

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