ID: ALA5187427

Max Phase: Preclinical

Molecular Formula: C19H22N6O2

Molecular Weight: 366.43

Representations

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

Standard InChI:  InChI=1S/C19H22N6O2/c1-5-14-11-17(26)22-19(20-14)25-16(10-12(2)23-25)21-18(27)13-6-8-15(9-7-13)24(3)4/h6-11H,5H2,1-4H3,(H,21,27)(H,20,22,26)

Standard InChI Key:  LXEWAPDCRPSDCH-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: 366.43

Molecular Weight (Monoisotopic): 366.1804

AlogP: 2.14

#Rotatable Bonds: 5

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.47

CX Basic pKa: 3.16

CX LogP: 1.99

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -2.28

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