3-(4-chlorophenyl)-5-(4-fluorophenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

ID: ALA5283319

Max Phase: Preclinical

Molecular Formula: C17H15ClFN3S

Molecular Weight: 347.85

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1

Standard InChI:  InChI=1S/C17H15ClFN3S/c1-20-17(23)22-16(12-4-8-14(19)9-5-12)10-15(21-22)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H,20,23)

Standard InChI Key:  RHRXYONVIDXPEC-UHFFFAOYSA-N

Molfile:  

 
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   -0.8842   -1.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -0.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1700   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA5283319

    ---

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 347.85Molecular Weight (Monoisotopic): 347.0659AlogP: 4.13#Rotatable Bonds: 2
Polar Surface Area: 27.63Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.17CX Basic pKa: 0.99CX LogP: 4.43CX LogD: 4.43
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.83Np Likeness Score: -1.71

References

1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source