3-(3,4-Dichlorophenyl)-4-(3-(4-fluorophenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl)-1-phenyl-1H-pyrazole

ID: ALA3612559

Chembl Id: CHEMBL3612559

PubChem CID: 122188301

Max Phase: Preclinical

Molecular Formula: C30H20Cl2FN5O2

Molecular Weight: 572.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C30H20Cl2FN5O2/c31-26-15-8-20(16-27(26)32)30-25(18-36(35-30)22-4-2-1-3-5-22)29-17-28(19-6-9-21(33)10-7-19)34-37(29)23-11-13-24(14-12-23)38(39)40/h1-16,18,29H,17H2

Standard InChI Key:  AXXZTCGSSPDFLA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3612559

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Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus (1598 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aeromonas hydrophila (292 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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: 572.43Molecular Weight (Monoisotopic): 571.0978AlogP: 8.25#Rotatable Bonds: 6
Polar Surface Area: 76.56Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.56CX LogP: 8.82CX LogD: 8.82
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.15Np Likeness Score: -1.85

References

1. Viveka S, Dinesha, Shama P, Nagaraja GK, Ballav S, Kerkar S..  (2015)  Design and synthesis of some new pyrazolyl-pyrazolines as potential anti-inflammatory, analgesic and antibacterial agents.,  101  [PMID:26186150] [10.1016/j.ejmech.2015.07.002]

Source