2-(5-(cyclopropylmethyl)-3-(3-(4,4-difluorocyclohex-1-enyl)-4-fluorophenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

ID: ALA4284356

PubChem CID: 139465405

Max Phase: Preclinical

Molecular Formula: C30H26F4N4O4S2

Molecular Weight: 646.69

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C4=CCC(F)(F)CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F

Standard InChI:  InChI=1S/C30H26F4N4O4S2/c31-22-5-4-19(14-20(22)18-7-9-30(33,34)10-8-18)27-21(11-17-3-6-26(23(32)12-17)44(35,41)42)25(13-16-1-2-16)38(37-27)29-36-24(15-43-29)28(39)40/h3-7,12,14-16H,1-2,8-11,13H2,(H,39,40)(H2,35,41,42)

Standard InChI Key:  SOJQTDIBDMTZJT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4284356

    ---

Associated Targets(Human)

HEL-S-133P L-lactate dehydrogenase (161 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: 646.69Molecular Weight (Monoisotopic): 646.1332AlogP: 6.37#Rotatable Bonds: 9
Polar Surface Area: 128.17Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.17CX Basic pKa: 1.39CX LogP: 6.66CX LogD: 3.32
Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.20Np Likeness Score: -0.95

References

1. Kargbo RB..  (2018)  Thiazole Derivatives as Inhibitors for the Treatment of Cancer Cells Resistant.,  (3): [PMID:29541354] [10.1021/acsmedchemlett.8b00069]

Source