7-chloro-8-fluoro-2-methyl-4-[(3S,4S)-3-methyl-4-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}piperidin-1-yl]quinolinium trifluoroacetate

ID: ALA4554615

Chembl Id: CHEMBL4554615

PubChem CID: 155555937

Max Phase: Preclinical

Molecular Formula: C24H22ClF7N6O3

Molecular Weight: 496.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ccnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C22H21ClF4N6O.C2HF3O2/c1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27;3-2(4,5)1(6)7/h2-4,6,12-13H,5,7-11H2,1H3;(H,6,7)/t12-,13+;/m1./s1

Standard InChI Key:  XGDVLVVBNWPTKA-KZCZEQIWSA-N

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: 4.85

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.31

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