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

ID: ALA5174303

Chembl Id: CHEMBL5174303

PubChem CID: 156208589

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H23N5O2/c1-5-16-11-18(26)23-20(21-16)25-17(9-13(4)24-25)22-19(27)15-8-6-7-14(10-15)12(2)3/h6-12H,5H2,1-4H3,(H,22,27)(H,21,23,26)

Standard InChI Key:  XJMPCKYYVBJPGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174303

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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: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 3.20

#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: 3.12

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -2.07

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