((3S,4S)-1-(3-chloro-7-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: ALA4538016

Chembl Id: CHEMBL4538016

PubChem CID: 134276087

Max Phase: Preclinical

Molecular Formula: C22H21ClF4N6O

Molecular Weight: 496.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2c(Cl)cnc3cc(F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C22H21ClF4N6O/c1-12-10-31(19-15-3-2-13(24)8-17(15)28-9-16(19)23)5-4-14(12)20(34)32-6-7-33-18(11-32)29-30-21(33)22(25,26)27/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1

Standard InChI Key:  XTHUZOCJRDLCTQ-OCCSQVGLSA-N

Alternative Forms

1. Parent:

   

   ALA4538016

   ---

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: 496.90

Molecular Weight (Monoisotopic): 496.1401

AlogP: 4.14

#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: 5.74

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.40

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