ID: ALA5195432

Max Phase: Preclinical

Molecular Formula: C23H21N5O2

Molecular Weight: 399.45

Representations

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(-c3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C23H21N5O2/c1-3-19-14-21(29)26-23(24-19)28-20(13-15(2)27-28)25-22(30)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,25,30)(H,24,26,29)

Standard InChI Key:  QPZMJIYSFXPVDH-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: 399.45

Molecular Weight (Monoisotopic): 399.1695

AlogP: 3.75

#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: 3.53

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.88

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