3-((5-(4-Chlorophenethyl)-1,2,4-oxadiazol-3-yl)methyl)pyrido[2,3-d]pyrimidin-4(3H)-one

ID: ALA3787566

Chembl Id: CHEMBL3787566

PubChem CID: 127032772

Max Phase: Preclinical

Molecular Formula: C18H14ClN5O2

Molecular Weight: 367.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C18H14ClN5O2/c19-13-6-3-12(4-7-13)5-8-16-22-15(23-26-16)10-24-11-21-17-14(18(24)25)2-1-9-20-17/h1-4,6-7,9,11H,5,8,10H2

Standard InChI Key:  FWYRYRIWMHHWCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787566

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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: 367.80

Molecular Weight (Monoisotopic): 367.0836

AlogP: 2.66

#Rotatable Bonds: 5

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: 1.01

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.84

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