4-(3-chlorophenyl)-1-(4-(3,4-dichlorophenyl)-5-(isopropylthio)thiazol-2-yl)-3-methyl-1H-pyrazole-5-carboxylic acid

ID: ALA4228466

PubChem CID: 124108402

Max Phase: Preclinical

Molecular Formula: C23H18Cl3N3O2S2

Molecular Weight: 538.91

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C23H18Cl3N3O2S2/c1-11(2)32-22-19(14-7-8-16(25)17(26)10-14)27-23(33-22)29-20(21(30)31)18(12(3)28-29)13-5-4-6-15(24)9-13/h4-11H,1-3H3,(H,30,31)

Standard InChI Key:  VHQGALFAMVLQLA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4228466

    ---

Associated Targets(Human)

BJAB (157 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: 538.91Molecular Weight (Monoisotopic): 536.9906AlogP: 8.13#Rotatable Bonds: 6
Polar Surface Area: 68.01Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.37CX Basic pKa: 0.44CX LogP: 7.96CX LogD: 4.55
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.25Np Likeness Score: -1.53

References

1. Cooper AB, Ciblat S, Shipps G, Levine J, Kostura M, Oza V, Constantineau-Forget L, Dery M, Grand-Maitre C, Bruneau-Latour N, Bellavance E, Patane M, Siddiqui A, Luther M..  (2017)  1-Thiazol-2-yl-N-3-methyl-1H-pyrozole-5-carboxylic acid derivatives as antitumor agents.,  27  (18): [PMID:28844391] [10.1016/j.bmcl.2017.08.003]

Source