(E)-3-((5-(2-(4-Chlorophenyl)prop-1-en-1-yl)-1,2,4-oxadiazol-3-yl)methyl)pyrido[2,3-d]pyrimidin-4(3H)-one

ID: ALA3787359

Chembl Id: CHEMBL3787359

PubChem CID: 127034467

Max Phase: Preclinical

Molecular Formula: C19H14ClN5O2

Molecular Weight: 379.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H14ClN5O2/c1-12(13-4-6-14(20)7-5-13)9-17-23-16(24-27-17)10-25-11-22-18-15(19(25)26)3-2-8-21-18/h2-9,11H,10H2,1H3/b12-9+

Standard InChI Key:  IWTIXSBYEURJEK-FMIVXFBMSA-N

Alternative Forms

1. Parent:

   

   ALA3787359

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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: 379.81

Molecular Weight (Monoisotopic): 379.0836

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 86.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.00

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.40

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