Methyl 2',4'-difluoro-3'-((3-((4-fluorophenyl)carbamoyl)-1H-pyrazol-4-yl)carbamoyl)-[1,1'-biphenyl]-3-carboxylate

ID: ALA4799539

PubChem CID: 162677020

Max Phase: Preclinical

Molecular Formula: C25H17F3N4O4

Molecular Weight: 494.43

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1

Standard InChI:  InChI=1S/C25H17F3N4O4/c1-36-25(35)14-4-2-3-13(11-14)17-9-10-18(27)20(21(17)28)23(33)31-19-12-29-32-22(19)24(34)30-16-7-5-15(26)6-8-16/h2-12H,1H3,(H,29,32)(H,30,34)(H,31,33)

Standard InChI Key:  VCZZGPFFETYXFN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4799539

    ---

Associated Targets(Human)

CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2058 (690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 494.43Molecular Weight (Monoisotopic): 494.1202AlogP: 4.79#Rotatable Bonds: 6
Polar Surface Area: 113.18Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.28CX Basic pKa: CX LogP: 4.93CX LogD: 4.92
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.33Np Likeness Score: -1.46

References

1. Lin T,Li J,Liu L,Li Y,Jiang H,Chen K,Xu P,Luo C,Zhou B.  (2021)  Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors.,  215  [PMID:33611192] [10.1016/j.ejmech.2021.113281]

Source