3-(4-Methoxyphenyl)-1-(pyridin-2-yl)-1H-pyrazol-5(4H)-one

ID: ALA5171729

Chembl Id: CHEMBL5171729

PubChem CID: 155773783

Max Phase: Preclinical

Molecular Formula: C15H13N3O2

Molecular Weight: 267.29

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1

Standard InChI:  InChI=1S/C15H13N3O2/c1-20-12-7-5-11(6-8-12)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-9H,10H2,1H3

Standard InChI Key:  DXWBEIPEDHYRHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171729

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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: 267.29

Molecular Weight (Monoisotopic): 267.1008

AlogP: 2.23

#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: 0.98

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.16

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