ID: ALA4082836

Max Phase: Preclinical

Molecular Formula: C25H24BF3N2O5

Molecular Weight: 500.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)OC1(C)C

Standard InChI:  InChI=1S/C25H24BF3N2O5/c1-23(2)24(3,4)36-26(35-23)19-7-5-6-8-20(19)31-22(32)16-9-14-21(30-15-16)33-17-10-12-18(13-11-17)34-25(27,28)29/h5-15H,1-4H3,(H,31,32)

Standard InChI Key:  KHEPBWVZKOHFEI-UHFFFAOYSA-N

Associated Targets(Human)

Hormone sensitive lipase 506 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 500.28Molecular Weight (Monoisotopic): 500.1730AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Ogiyama T, Yamaguchi M, Kurikawa N, Honzumi S, Yamamoto Y, Sugiyama D, Takakusa H, Inoue SI..  (2017)  Identification of a novel hormone sensitive lipase inhibitor with a reduced potential of reactive metabolites formation.,  25  (7): [PMID:28279560] [10.1016/j.bmc.2017.02.045]

Source