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

ID: ALA5172009

Chembl Id: CHEMBL5172009

PubChem CID: 163196451

Max Phase: Preclinical

Molecular Formula: C18H18FN5O2

Molecular Weight: 355.37

Names and Identifiers

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)ccc2F)n1

Standard InChI:  InChI=1S/C18H18FN5O2/c1-4-12-9-16(25)22-18(20-12)24-15(8-11(3)23-24)21-17(26)13-7-10(2)5-6-14(13)19/h5-9H,4H2,1-3H3,(H,21,26)(H,20,22,25)

Standard InChI Key:  DMYBQBANWFHYSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172009

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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: 355.37

Molecular Weight (Monoisotopic): 355.1445

AlogP: 2.53

#Rotatable Bonds: 4

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: 7.62

CX Basic pKa: 1.86

CX LogP: 2.54

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -2.62

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