Ethyl 1-(Benzyloxy)-2-(3-cyanophenyl)-4-methyl-1H-imidazole-5-carboxylate

ID: ALA4744741

PubChem CID: 162648792

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccccc1

Standard InChI:  InChI=1S/C21H19N3O3/c1-3-26-21(25)19-15(2)23-20(18-11-7-10-17(12-18)13-22)24(19)27-14-16-8-5-4-6-9-16/h4-12H,3,14H2,1-2H3

Standard InChI Key:  CLVOGYUWBQYLIM-UHFFFAOYSA-N

Molfile:  

 
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    4.2384   -6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6721   -3.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1222   -3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3560   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4744741

   ---

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: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 77.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.21

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.39

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