Ethyl 2-(3-Cyanophenyl)-4-methyl-1-(pyridin-4-ylmethoxy)-1H-imidazole-5-carboxylate

ID: ALA4756830

PubChem CID: 162655297

Max Phase: Preclinical

Molecular Formula: C20H18N4O3

Molecular Weight: 362.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccncc1

Standard InChI:  InChI=1S/C20H18N4O3/c1-3-26-20(25)18-14(2)23-19(17-6-4-5-16(11-17)12-21)24(18)27-13-15-7-9-22-10-8-15/h4-11H,3,13H2,1-2H3

Standard InChI Key:  BSWPZPGRYUWNPP-UHFFFAOYSA-N

Molfile:  

 
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   41.4082  -20.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1179  -19.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1150  -19.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4064  -18.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.9014  -17.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9243  -18.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0295  -16.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8419  -16.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.5466  -16.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1714  -16.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.4108  -22.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2920  -17.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5158  -17.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9064  -17.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0767  -16.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4681  -15.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6910  -15.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5258  -16.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1357  -17.3426    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:

   

   ALA4756830

   ---

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: 362.39

Molecular Weight (Monoisotopic): 362.1379

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.99

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.47

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