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

ID: ALA4514892

Chembl Id: CHEMBL4514892

PubChem CID: 134276070

Max Phase: Preclinical

Molecular Formula: C23H22F6N6O

Molecular Weight: 512.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C23H22F6N6O/c1-13-11-33(18-4-6-30-17-10-14(22(24,25)26)2-3-16(17)18)7-5-15(13)20(36)34-8-9-35-19(12-34)31-32-21(35)23(27,28)29/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1

Standard InChI Key:  QNGPSQQSNGYFCC-HIFRSBDPSA-N

Alternative Forms

1. Parent:

   

   ALA4514892

   ---

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: 512.46

Molecular Weight (Monoisotopic): 512.1759

AlogP: 4.37

#Rotatable Bonds: 2

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 3.22

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.23

References

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

Source

Source(1):

• Patent Bioactivity Data