Ethyl 1-Methoxy-4-methyl-2-phenyl-1H-imidazole-5-carboxylate

ID: ALA4745419

PubChem CID: 162648067

Max Phase: Preclinical

Molecular Formula: C14H16N2O3

Molecular Weight: 260.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)nc(-c2ccccc2)n1OC

Standard InChI:  InChI=1S/C14H16N2O3/c1-4-19-14(17)12-10(2)15-13(16(12)18-3)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3

Standard InChI Key:  DIRUIFJKUGRZMM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.8496   -4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8484   -5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565   -6.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2661   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   -4.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547   -4.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7150   -4.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2595   -4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8483   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0496   -3.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0726   -4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4402   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1778   -2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901   -2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6640   -3.2848    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
 15 17  1  0
 17 18  1  0
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745419

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.29

Molecular Weight (Monoisotopic): 260.1161

AlogP: 2.09

#Rotatable Bonds: 4

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.26

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.89

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

Source(1):

• Scientific Literature