7-chloro-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: ALA4476381

Chembl Id: CHEMBL4476381

PubChem CID: 155538378

Max Phase: Preclinical

Molecular Formula: C25H25ClF6N6O3

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)c2ccc(Cl)cc2n1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H24ClF3N6O.C2HF3O2/c1-13-11-31(19-9-14(2)28-18-10-15(24)3-4-17(18)19)6-5-16(13)21(34)32-7-8-33-20(12-32)29-30-22(33)23(25,26)27;3-2(4,5)1(6)7/h3-4,9-10,13,16H,5-8,11-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1

Standard InChI Key:  PAXUTOKYMVEINR-CACIRBSMSA-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: 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: 7.89

CX LogP: 3.08

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.42

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