ID: ALA4092488

Max Phase: Preclinical

Molecular Formula: C20H16BF3N2O5

Molecular Weight: 432.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(B(O)O)c(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)c1

Standard InChI:  InChI=1S/C20H16BF3N2O5/c1-30-15-7-8-16(21(28)29)17(10-15)26-19(27)12-2-9-18(25-11-12)31-14-5-3-13(4-6-14)20(22,23)24/h2-11,28-29H,1H3,(H,26,27)

Standard InChI Key:  DUHPSCWTWCJXFR-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: 432.16

Molecular Weight (Monoisotopic): 432.1104

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