3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA491399

Chembl Id: CHEMBL491399

Cas Number: 924828-82-0

PubChem CID: 956210

Max Phase: Preclinical

Molecular Formula: C14H9ClF3N3O

Molecular Weight: 327.69

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1

Standard InChI:  InChI=1S/C14H9ClF3N3O/c1-7-6-10(22)21-13(19-7)11(12(20-21)14(16,17)18)8-2-4-9(15)5-3-8/h2-6,19H,1H3

Standard InChI Key:  IUVANITUCXCBJY-UHFFFAOYSA-N

Associated Targets(non-human)

dxs 1-deoxy-D-xylulose-5-phosphate synthase (31 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: 327.69Molecular Weight (Monoisotopic): 327.0386AlogP: 3.67#Rotatable Bonds: 1
Polar Surface Area: 50.16Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.39CX Basic pKa: 0.68CX LogP: 3.82CX LogD: 3.82
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -1.41

References

1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP..  (2008)  Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase.,  18  (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034]

Source