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

Alternative Forms

  1. Parent:

    ALA4761960

    ---

Associated Targets(non-human)

Plasma (649 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 271.28Molecular Weight (Monoisotopic): 271.0957AlogP: 2.14#Rotatable Bonds: 3
Polar 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: 1.46
Aromatic 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]

Source