4-hydroxy-4-(trifluoromethyl)-3-(3-(trifluoromethyl)phenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

ID: ALA5275578

Chembl Id: CHEMBL5275578

Max Phase: Preclinical

Molecular Formula: C14H9F6N3O2

Molecular Weight: 365.23

Names and Identifiers

Canonical SMILES:  O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2N1

Standard InChI:  InChI=1S/C14H9F6N3O2/c15-13(16,17)7-3-1-2-6(4-7)10-9-11(23-22-10)21-8(24)5-12(9,25)14(18,19)20/h1-4,25H,5H2,(H2,21,22,23,24)

Standard InChI Key:  ZZXUVFZHMDAWBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275578

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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: 365.23

Molecular Weight (Monoisotopic): 365.0599

AlogP: 3.19

#Rotatable Bonds: 1

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.85

CX Basic pKa: 2.06

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.79

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature