(R)-(4-cyclopropy1-3,4-dihydro quinoxalin-1(2H)-yl)(1-(1-phenylethyl)-1H-imidazol-5-yl)methanone

ID: ALA4779837

PubChem CID: 155669602

Max Phase: Preclinical

Molecular Formula: C23H24N4O

Molecular Weight: 372.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccccc1)n1cncc1C(=O)N1CCN(C2CC2)c2ccccc21

Standard InChI:  InChI=1S/C23H24N4O/c1-17(18-7-3-2-4-8-18)27-16-24-15-22(27)23(28)26-14-13-25(19-11-12-19)20-9-5-6-10-21(20)26/h2-10,15-17,19H,11-14H2,1H3/t17-/m1/s1

Standard InChI Key:  LRVQGFKSRFYBMY-QGZVFWFLSA-N

Molfile:  

 
     RDKit          2D

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   11.6219  -19.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9970  -19.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587  -20.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446  -20.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5691  -20.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043  -19.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541  -20.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5188  -21.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566  -21.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669  -22.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1784  -22.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2685  -21.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871  -21.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743  -19.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9903  -20.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6988  -21.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6940  -22.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4016  -22.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1181  -22.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8283  -22.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2350  -23.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6514  -22.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4105  -21.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1215  -21.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8371  -21.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8430  -20.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1273  -19.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145  -20.3833    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
  5  7  1  0
  7  8  1  0
  9 10  2  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
  7 14  1  1
 13 15  2  0
 13 16  1  0
 16 17  1  0
 16 23  1  0
 17 18  1  0
 18 19  1  0
 19 24  1  0
 21 20  1  0
 22 21  1  0
 20 22  1  0
 19 20  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779837

   ---

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: 372.47

Molecular Weight (Monoisotopic): 372.1950

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.50

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.98

References

1. Zhao S,Li X,Wang L,Peng W,Ye W,Li W,Wang YD,Chen WD.  (2021)  Design, synthesis and evaluation of 1-benzyl-1H-imidazole-5-carboxamide derivatives as potent TGR5 agonists.,  32  [PMID:33440321] [10.1016/j.bmc.2020.115972]

Source

Source(1):

• Scientific Literature