1-(4-fluorobenzyl)-5-(nicotinamido)-1H-pyrazole-3-carboxylic acid

ID: ALA5182974

Chembl Id: CHEMBL5182974

PubChem CID: 168281677

Max Phase: Preclinical

Molecular Formula: C17H13FN4O3

Molecular Weight: 340.31

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(C(=O)O)nn1Cc1ccc(F)cc1)c1cccnc1

Standard InChI:  InChI=1S/C17H13FN4O3/c18-13-5-3-11(4-6-13)10-22-15(8-14(21-22)17(24)25)20-16(23)12-2-1-7-19-9-12/h1-9H,10H2,(H,20,23)(H,24,25)

Standard InChI Key:  BHIVUJBFCYAUMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182974

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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: 340.31

Molecular Weight (Monoisotopic): 340.0972

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.99

CX Basic pKa: 3.66

CX LogP: 1.59

CX LogD: -1.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -2.03

References

1. Wang YH, Zhou MZ, Ye T, Wang PP, Lu R, Wang YL, Liu CX, Xiao W, Li JY, Meng ZB, Xu LL, Hu QH, Jiang C..  (2022)  Discovery of a Series of 5-Amide-1H-pyrazole-3-carboxyl Derivatives as Potent P2Y₁₄R Antagonists with Anti-Inflammatory Characters.,  65  (23.0): [PMID:36394994] [10.1021/acs.jmedchem.2c01632]

Source

Source(1):

• Scientific Literature