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

ID: ALA5178615

Chembl Id: CHEMBL5178615

PubChem CID: 156229889

Max Phase: Preclinical

Molecular Formula: C17H17N5O3

Molecular Weight: 339.36

Names and Identifiers

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(O)cc2)n1

Standard InChI:  InChI=1S/C17H17N5O3/c1-3-12-9-15(24)20-17(18-12)22-14(8-10(2)21-22)19-16(25)11-4-6-13(23)7-5-11/h4-9,23H,3H2,1-2H3,(H,19,25)(H,18,20,24)

Standard InChI Key:  GTELYBSSPKMRNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178615

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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: 339.36

Molecular Weight (Monoisotopic): 339.1331

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: 1.86

CX LogP: 1.58

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.91

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