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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:
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:
RDKit 2D
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9.1449 -6.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.0135 -6.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8915 -4.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -5.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
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4 7 1 0
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3 26 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 27 1 0
2 27 1 0
29 33 1 0
33 34 1 0
33 35 2 0
34 36 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 494.43Molecular Weight (Monoisotopic): 494.1202AlogP: 4.79#Rotatable Bonds: 6Polar 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: 4.92Aromatic 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 ]