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

ID: ALA4553721

Chembl Id: CHEMBL4553721

PubChem CID: 134276075

Max Phase: Preclinical

Molecular Formula: C22H22F4N6O

Molecular Weight: 462.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ccnc3ccc(F)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C22H22F4N6O/c1-13-11-30(18-4-6-27-17-3-2-14(23)10-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-21(32)22(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1

Standard InChI Key:  VUARWGMARBGZSS-HIFRSBDPSA-N

Alternative Forms

1. Parent:

   

   ALA4553721

   ---

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: 462.45

Molecular Weight (Monoisotopic): 462.1791

AlogP: 3.49

#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: 7.17

CX LogP: 2.49

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.37

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