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

ID: ALA4528696

Chembl Id: CHEMBL4528696

PubChem CID: 134276094

Max Phase: Preclinical

Molecular Formula: C23H24ClF3N6O

Molecular Weight: 492.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(Cl)ccc2n1

Standard InChI:  InChI=1S/C23H24ClF3N6O/c1-13-11-31(19-9-14(2)28-18-4-3-15(24)10-17(18)19)6-5-16(13)21(34)32-7-8-33-20(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3/t13-,16+/m1/s1

Standard InChI Key:  XFSQUQGYBZFQNZ-CJNGLKHVSA-N

Alternative Forms

1. Parent:

   

   ALA4528696

   ---

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: 492.93

Molecular Weight (Monoisotopic): 492.1652

AlogP: 4.31

#Rotatable Bonds: 2

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 3.08

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.41

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