N-{4-Acetyl-5-[1-(4-bromophenyl)-3-(4-nitrophenyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}-N-phenylacetamide

ID: ALA3416377

PubChem CID: 118734034

Max Phase: Preclinical

Molecular Formula: C27H21BrN6O4S

Molecular Weight: 605.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(Br)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1

Standard InChI:  InChI=1S/C27H21BrN6O4S/c1-17(35)32(22-6-4-3-5-7-22)27-30-33(18(2)36)26(39-27)24-16-31(21-14-10-20(28)11-15-21)29-25(24)19-8-12-23(13-9-19)34(37)38/h3-16,26H,1-2H3

Standard InChI Key:  UDYSMYOHJHMNNO-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  37   1  39  -1
M  END

Alternative Forms

  1. Parent:

    ALA3416377

    ---

Associated Targets(non-human)

Plasmodium berghei (192651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania aethiopica (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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

Biocomponents

Calculated Properties

Molecular Weight: 605.47Molecular Weight (Monoisotopic): 604.0528AlogP: 6.13#Rotatable Bonds: 5
Polar Surface Area: 113.94Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.08CX LogP: 6.18CX LogD: 6.18
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.20Np Likeness Score: -1.63

References

1. Bekhit AA, Hassan AM, Abd El Razik HA, El-Miligy MM, El-Agroudy EJ, Bekhit Ael-D..  (2015)  New heterocyclic hybrids of pyrazole and its bioisosteres: design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents.,  94  [PMID:25768697] [10.1016/j.ejmech.2015.02.038]

Source