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

ID: ALA5176001

Chembl Id: CHEMBL5176001

PubChem CID: 135753062

Max Phase: Preclinical

Molecular Formula: C18H19N5O3

Molecular Weight: 353.38

Names and Identifiers

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(OC)c2)n1

Standard InChI:  InChI=1S/C18H19N5O3/c1-4-13-10-16(24)21-18(19-13)23-15(8-11(2)22-23)20-17(25)12-6-5-7-14(9-12)26-3/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)

Standard InChI Key:  MVWOEPIMVVEQLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176001

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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: 353.38

Molecular Weight (Monoisotopic): 353.1488

AlogP: 2.09

#Rotatable Bonds: 5

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: 1.72

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -2.25

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