7,8-difluoro-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: ALA4470033

Chembl Id: CHEMBL4470033

PubChem CID: 155534237

Max Phase: Preclinical

Molecular Formula: C25H24F8N6O3

Molecular Weight: 494.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2ccc(F)c(F)c2n1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H23F5N6O.C2HF3O2/c1-12-10-32(17-9-13(2)29-20-15(17)3-4-16(24)19(20)25)6-5-14(12)21(35)33-7-8-34-18(11-33)30-31-22(34)23(26,27)28;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8,10-11H2,1-2H3;(H,6,7)/t12-,14+;/m1./s1

Standard InChI Key:  QROGZBRLVYVQMV-OJMBIDBESA-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: 494.47

Molecular Weight (Monoisotopic): 494.1854

AlogP: 3.94

#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: 5.68

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

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