((3S,4S)-1-(7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl)(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone

ID: ALA4459757

PubChem CID: 134276029

Max Phase: Preclinical

Molecular Formula: C23H25F3N6O2

Molecular Weight: 474.49

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1

Standard InChI:  InChI=1S/C23H25F3N6O2/c1-14-12-30(19-5-7-27-18-11-15(34-2)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26/h3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3/t14-,16+/m1/s1

Standard InChI Key:  NJJQIQZQOUGMTG-ZBFHGGJFSA-N

Molfile:  

 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   32.4557  -17.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4545  -18.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1693  -18.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1675  -17.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8828  -17.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8836  -18.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5989  -18.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3139  -18.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3091  -17.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5932  -17.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5889  -16.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3016  -16.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2992  -15.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5845  -14.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8703  -15.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8710  -16.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5831  -13.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2970  -13.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8681  -13.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0117  -14.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0114  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2935  -12.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1551  -14.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7263  -12.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7201  -13.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4989  -13.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9866  -13.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5091  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7700  -11.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5783  -11.5714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.2227  -11.1194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.9819  -10.9329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.7397  -18.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0256  -18.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  1
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 22  1  0
 20 25  1  0
 24 21  1  0
 21 22  1  0
 15 23  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
 33 34  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4459757

    ---

Associated Targets(Human)

CYP8B1 Tchem 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (91 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

Biocomponents

Calculated Properties

Molecular Weight: 474.49Molecular Weight (Monoisotopic): 474.1991AlogP: 3.36#Rotatable Bonds: 3
Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.42CX LogP: 2.19CX LogD: 1.30
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.58Np Likeness Score: -1.13

References

1.  (2018)  Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease, 

Source