(E)-1-((3-(2-(4-Chlorophenyl)prop-1-en-1-yl)-1,2,4-oxadiazol-5-yl)methyl)-7-methyl-1H-purin-6(7H)-one

ID: ALA3786508

Chembl Id: CHEMBL3786508

PubChem CID: 127031918

Max Phase: Preclinical

Molecular Formula: C18H15ClN6O2

Molecular Weight: 382.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+

Standard InChI Key:  ILSIWKXOFBZDGE-YRNVUSSQSA-N

Alternative Forms

1. Parent:

   

   ALA3786508

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.81

Molecular Weight (Monoisotopic): 382.0945

AlogP: 2.78

#Rotatable Bonds: 4

Polar Surface Area: 91.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.30

References

1. Schenkel LB, Olivieri PR, Boezio AA, Deak HL, Emkey R, Graceffa RF, Gunaydin H, Guzman-Perez A, Lee JH, Teffera Y, Wang W, Youngblood BD, Yu VL, Zhang M, Gavva NR, Lehto SG, Geuns-Meyer S..  (2016)  Optimization of a Novel Quinazolinone-Based Series of Transient Receptor Potential A1 (TRPA1) Antagonists Demonstrating Potent in Vivo Activity.,  59  (6): [PMID:26942860] [10.1021/acs.jmedchem.6b00039]

Source

Source(1):

• Scientific Literature