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

ID: ALA4558732

Chembl Id: CHEMBL4558732

PubChem CID: 134276076

Max Phase: Preclinical

Molecular Formula: C24H26F4N6O

Molecular Weight: 490.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(F)cc2c(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c1C

Standard InChI:  InChI=1S/C24H26F4N6O/c1-13-11-32(21-14(2)15(3)29-19-5-4-16(25)10-18(19)21)7-6-17(13)22(35)33-8-9-34-20(12-33)30-31-23(34)24(26,27)28/h4-5,10,13,17H,6-9,11-12H2,1-3H3/t13-,17+/m1/s1

Standard InChI Key:  RPIXMAROLKBRSG-DYVFJYSZSA-N

Alternative Forms

1. Parent:

   

   ALA4558732

   ---

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: 490.51

Molecular Weight (Monoisotopic): 490.2104

AlogP: 4.11

#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: 8.12

CX LogP: 3.13

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.35

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