1-(3,5-Difluoropyridin-2-yl)-3-(2-methoxyphenyl)-1H-pyrazol-5(4H)-one

ID: ALA5202632

Chembl Id: CHEMBL5202632

PubChem CID: 168293353

Max Phase: Preclinical

Molecular Formula: C15H11F2N3O2

Molecular Weight: 303.27

Names and Identifiers

Canonical SMILES:  COc1ccccc1C1=NN(c2ncc(F)cc2F)C(=O)C1

Standard InChI:  InChI=1S/C15H11F2N3O2/c1-22-13-5-3-2-4-10(13)12-7-14(21)20(19-12)15-11(17)6-9(16)8-18-15/h2-6,8H,7H2,1H3

Standard InChI Key:  SGXMLHIQDCIKDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202632

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 303.27

Molecular Weight (Monoisotopic): 303.0819

AlogP: 2.51

#Rotatable Bonds: 3

Polar Surface Area: 54.79

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -1.07

References

1. Le Biannic R, Magnez R, Klupsch F, Leleu-Chavain N, Thiroux B, Tardy M, El Bouazzati H, Dezitter X, Renault N, Vergoten G, Bailly C, Quesnel B, Thuru X, Millet R..  (2022)  Pyrazolones as inhibitors of immune checkpoint blocking the PD-1/PD-L1 interaction.,  236  [PMID:35429911] [10.1016/j.ejmech.2022.114343]

Source

Source(1):

• Scientific Literature