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

ID: ALA4591309

Chembl Id: CHEMBL4591309

PubChem CID: 134276092

Max Phase: Preclinical

Molecular Formula: C23H23F5N6O

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)c2cc(F)cc(F)c2n1

Standard InChI:  InChI=1S/C23H23F5N6O/c1-12-10-32(18-7-13(2)29-20-16(18)8-14(24)9-17(20)25)4-3-15(12)21(35)33-5-6-34-19(11-33)30-31-22(34)23(26,27)28/h7-9,12,15H,3-6,10-11H2,1-2H3/t12-,15+/m1/s1

Standard InChI Key:  JDEFBDPVOWECAN-DOMZBBRYSA-N

Alternative Forms

1. Parent:

   

   ALA4591309

   ---

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: 5.15

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.43

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