3-ethyl-N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide

ID: ALA5202029

Chembl Id: CHEMBL5202029

PubChem CID: 156208582

Max Phase: Preclinical

Molecular Formula: C19H21N5O2

Molecular Weight: 351.41

Names and Identifiers

Canonical SMILES:  CCc1cccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1

Standard InChI:  InChI=1S/C19H21N5O2/c1-4-13-7-6-8-14(10-13)18(26)21-16-9-12(3)23-24(16)19-20-15(5-2)11-17(25)22-19/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)

Standard InChI Key:  HSPHLYPXMRPENW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202029

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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: 351.41

Molecular Weight (Monoisotopic): 351.1695

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.47

CX Basic pKa: 1.86

CX LogP: 2.84

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -2.23

References

1. Scott JA, Soto-Velasquez M, Hayes MP, LaVigne JE, Miller HR, Kaur J, Ejendal KFK, Watts VJ, Flaherty DP..  (2022)  Optimization of a Pyrimidinone Series for Selective Inhibition of Ca²⁺/Calmodulin-Stimulated Adenylyl Cyclase 1 Activity for the Treatment of Chronic Pain.,  65  (6.0): [PMID:35271288] [10.1021/acs.jmedchem.1c01759]

Source

Source(1):

• Scientific Literature