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

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    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

Alternative Forms

  1. Parent:

    ALA4745444

    ---

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: 285.30Molecular Weight (Monoisotopic): 285.1113AlogP: 1.97#Rotatable Bonds: 4
Polar 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: 1.85
Aromatic 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]

Source