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

ID: ALA5289536

Chembl Id: CHEMBL5289536

Max Phase: Preclinical

Molecular Formula: C14H12F3N3O2

Molecular Weight: 311.26

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)cc1

Standard InChI:  InChI=1S/C14H12F3N3O2/c1-7-2-4-8(5-3-7)11-10-12(20-19-11)18-9(21)6-13(10,22)14(15,16)17/h2-5,22H,6H2,1H3,(H2,18,19,20,21)

Standard InChI Key:  RYHYBPOQGQZFPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289536

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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: 311.26

Molecular Weight (Monoisotopic): 311.0882

AlogP: 2.48

#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: 9.96

CX Basic pKa: 2.13

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.55

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