ID: ALA4090518

Max Phase: Preclinical

Molecular Formula: C26H26BF3N2O4

Molecular Weight: 498.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1B1OC(C)(C)C(C)(C)O1

Standard InChI:  InChI=1S/C26H26BF3N2O4/c1-24(2)25(3,4)36-27(35-24)20-8-6-7-9-21(20)32(5)23(33)17-10-13-19(14-11-17)34-22-15-12-18(16-31-22)26(28,29)30/h6-16H,1-5H3

Standard InChI Key:  NUMXDFJEXKWNFA-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