ID: ALA5186344

Max Phase: Preclinical

Molecular Formula: C20H21N5O2

Molecular Weight: 363.42

Representations

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C3CC3)c2)n1

Standard InChI:  InChI=1S/C20H21N5O2/c1-3-16-11-18(26)23-20(21-16)25-17(9-12(2)24-25)22-19(27)15-6-4-5-14(10-15)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,21,23,26)

Standard InChI Key:  SEZWYUFAFIPNFZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 363.42

Molecular Weight (Monoisotopic): 363.1695

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.47

CX Basic pKa: 1.86

CX LogP: 2.66

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -2.02

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