1-(4-chlorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ID: ALA4454999

Chembl Id: CHEMBL4454999

PubChem CID: 129147662

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O2

Molecular Weight: 329.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1

Standard InChI:  InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)

Standard InChI Key:  LRMOBVZLNQXLBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454999

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2. Alternative Forms:

   

   ALA4454999

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.79

Molecular Weight (Monoisotopic): 329.0931

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: 1.26

CX LogP: 4.00

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.36

References

1. Miyachi H, Yuzuriha T, Tabata R, Fukuda S, Nunomura K, Lin B, Kobayashi T, Ishimoto K, Doi T, Tachibana K..  (2019)  Structural development of 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivatives as human peroxisome proliferator-activated receptor alpha (PPARα)-selective agonists.,  29  (16): [PMID:31320147] [10.1016/j.bmcl.2019.06.062]

Source

Source(1):

• Scientific Literature