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Ethyl 2-(3-Cyanophenyl)-1-hydroxy-4-methyl-1H-imidazole-5-carboxylate ID: ALA4761960
PubChem CID: 162660517
Max Phase: Preclinical
Molecular Formula: C14H13N3O3
Molecular Weight: 271.28
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1O
Standard InChI: InChI=1S/C14H13N3O3/c1-3-20-14(18)12-9(2)16-13(17(12)19)11-6-4-5-10(7-11)8-15/h4-7,19H,3H2,1-2H3
Standard InChI Key: PFLBFFQPXAAJFN-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
37.4779 -19.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4768 -19.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1848 -20.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8945 -19.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8917 -19.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1831 -18.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5956 -18.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3434 -18.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.8879 -18.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4766 -17.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6780 -17.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.7010 -18.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0686 -17.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.8061 -16.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6185 -16.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.3233 -16.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.1876 -21.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1874 -21.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.9480 -16.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7604 -15.9545 0.0000 C 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
17 18 3 0
3 17 1 0
15 19 1 0
19 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: 271.28Molecular Weight (Monoisotopic): 271.0957AlogP: 2.14#Rotatable Bonds: 3Polar Surface Area: 88.14Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.85CX Basic pKa: 2.26CX LogP: 1.47CX LogD: 1.46Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.68Np Likeness Score: -1.48
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 ]