ID: ALA4098231

Max Phase: Preclinical

Molecular Formula: C26H26BF3N2O4

Molecular Weight: 498.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OB(c2ccccc2NC(=O)Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C

Standard InChI:  InChI=1S/C26H26BF3N2O4/c1-24(2)25(3,4)36-27(35-24)20-7-5-6-8-21(20)32-22(33)15-17-9-12-19(13-10-17)34-23-14-11-18(16-31-23)26(28,29)30/h5-14,16H,15H2,1-4H3,(H,32,33)

Standard InChI Key:  AXLOQBVEKLEXKI-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: 498.31

Molecular Weight (Monoisotopic): 498.1938

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