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Ethyl 2-(2-Cyanophenyl)-1-methoxy-4-methyl-1H-imidazole-5-carboxylate ID: ALA4745444
PubChem CID: 162648265
Max Phase: Preclinical
Molecular Formula: C15H15N3O3
Molecular Weight: 285.30
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1c(C)nc(-c2ccccc2C#N)n1OC
Standard InChI: InChI=1S/C15H15N3O3/c1-4-21-15(19)13-10(2)17-14(18(13)20-3)12-8-6-5-7-11(12)9-16/h5-8H,4H2,1-3H3
Standard InChI Key: MLZQNIZGUBGWJN-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
4.7944 -11.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -12.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 -13.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2110 -12.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -11.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -11.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9121 -11.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 -11.7367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2044 -11.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7931 -10.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -10.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0174 -11.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 -10.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 -9.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9350 -9.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -9.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2645 -8.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0769 -8.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6089 -10.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9177 -13.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 -13.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 7 1 0
5 7 1 0
9 12 1 0
11 13 1 0
10 14 1 0
14 15 1 0
14 16 2 0
15 17 1 0
17 18 1 0
13 19 1 0
20 21 3 0
4 20 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 285.30Molecular Weight (Monoisotopic): 285.1113AlogP: 1.97#Rotatable Bonds: 4Polar Surface Area: 77.14Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.01CX LogP: 1.85CX LogD: 1.85Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.80Np Likeness Score: -1.09
References 1. Lei Y,Zhang B,Liu D,Zhao J,Dai X,Gao J,Mao Q,Feng Y,Zhao J,Lin F,Duan Y,Zhang Y,Bao Z,Yang Y,Mou Y,Wang S. (2020) Switching a Xanthine Oxidase Inhibitor to a Dual-Target Antagonist of P2Y and P2Y as an Oral Antiplatelet Agent with a Wider Therapeutic Window in Rats than Ticagrelor., 63 (24): [PMID:33307675 ] [10.1021/acs.jmedchem.0c01524 ]