ID: ALA5199983

Max Phase: Preclinical

Molecular Formula: C17H16BrN5O2

Molecular Weight: 402.25

Representations

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

Standard InChI:  InChI=1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)

Standard InChI Key:  HOVSHLIABPDKFC-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: 402.25

Molecular Weight (Monoisotopic): 401.0487

AlogP: 2.84

#Rotatable Bonds: 4

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: 7.62

CX Basic pKa: 1.86

CX LogP: 2.65

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.42

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