3-((3r,5r,7r)-adamantan-1-yl)-1-(2,4-dichlorophenyl)-1H-pyrazol-5(4H)-one

ID: ALA5194957

Chembl Id: CHEMBL5194957

PubChem CID: 156033872

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N2O

Molecular Weight: 363.29

Names and Identifiers

Canonical SMILES:  O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H20Cl2N2O/c20-14-1-2-16(15(21)6-14)23-18(24)7-17(22-23)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6,11-13H,3-5,7-10H2

Standard InChI Key:  XSJQXGATKBPUBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194957

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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: 363.29

Molecular Weight (Monoisotopic): 362.0953

AlogP: 5.30

#Rotatable Bonds: 2

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.68

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