ID: ALA4100819

Max Phase: Preclinical

Molecular Formula: C25H24BF3N2O5

Molecular Weight: 500.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)nc2)OC1(C)C

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

Standard InChI Key:  STZYEWHZFAUXSO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 500.28

Molecular Weight (Monoisotopic): 500.1730

AlogP:

#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

Source(1):

• Scientific Literature