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

ID: ALA4438677

Chembl Id: CHEMBL4438677

PubChem CID: 134276006

Max Phase: Preclinical

Molecular Formula: C22H22F4N6O

Molecular Weight: 462.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ccnc3cc(F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C22H22F4N6O/c1-13-11-30(18-4-6-27-17-10-14(23)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-21(32)22(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3/t13-,15+/m1/s1

Standard InChI Key:  IUYROJQQEWJWLE-HIFRSBDPSA-N

Alternative Forms

  1. Parent:

    ALA4438677

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Associated Targets(Human)

CYP8B1 Tchem 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (91 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 462.45Molecular Weight (Monoisotopic): 462.1791AlogP: 3.49#Rotatable Bonds: 2
Polar Surface Area: 67.15Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.51CX LogP: 2.49CX LogD: 2.15
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.55Np Likeness Score: -1.36

References

1.  (2018)  Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease, 

Source