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

ID: ALA3786639

Chembl Id: CHEMBL3786639

PubChem CID: 127034207

Max Phase: Preclinical

Molecular Formula: C18H14ClN5O3

Molecular Weight: 383.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1

Standard InChI:  InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2

Standard InChI Key:  PIMAYQFCABRHBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786639

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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: 383.80

Molecular Weight (Monoisotopic): 383.0785

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 106.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 1.00

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.64

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