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

ID: ALA5176376

Chembl Id: CHEMBL5176376

PubChem CID: 168271652

Max Phase: Preclinical

Molecular Formula: C19H21N5O3

Molecular Weight: 367.41

Names and Identifiers

Canonical SMILES:  CCOc1cccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1

Standard InChI:  InChI=1S/C19H21N5O3/c1-4-14-11-17(25)22-19(20-14)24-16(9-12(3)23-24)21-18(26)13-7-6-8-15(10-13)27-5-2/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)

Standard InChI Key:  VZPDZTWISYNECL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176376

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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: 367.41

Molecular Weight (Monoisotopic): 367.1644

AlogP: 2.48

#Rotatable Bonds: 6

Polar Surface Area: 101.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.47

CX Basic pKa: 1.86

CX LogP: 2.08

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -2.37

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