3-(3,4-Dimethoxyphenyl)-1-(pyridine-2-yl)-1H-pyrazol-5(4H)-one

ID: ALA5207924

Chembl Id: CHEMBL5207924

PubChem CID: 155577599

Max Phase: Preclinical

Molecular Formula: C16H15N3O3

Molecular Weight: 297.31

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1OC

Standard InChI:  InChI=1S/C16H15N3O3/c1-21-13-7-6-11(9-14(13)22-2)12-10-16(20)19(18-12)15-5-3-4-8-17-15/h3-9H,10H2,1-2H3

Standard InChI Key:  OAMBPXFOZYDURC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207924

   ---

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: 297.31

Molecular Weight (Monoisotopic): 297.1113

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 64.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.98

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.96

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