ID: ALA5192342

Max Phase: Preclinical

Molecular Formula: C19H21N5O4

Molecular Weight: 383.41

Representations

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

Standard InChI:  InChI=1S/C19H21N5O4/c1-4-14-10-17(25)22-19(20-14)24-16(9-12(2)23-24)21-18(26)13-5-7-15(8-6-13)28-11-27-3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,20,22,25)

Standard InChI Key:  ABLXDHBWUCANGS-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: 383.41

Molecular Weight (Monoisotopic): 383.1594

AlogP: 2.06

#Rotatable Bonds: 7

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.47

CX Basic pKa: 1.86

CX LogP: 1.79

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.87

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