ID: ALA4100232

Max Phase: Preclinical

Molecular Formula: C19H13BF4N2O4

Molecular Weight: 420.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(F)ccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1

Standard InChI:  InChI=1S/C19H13BF4N2O4/c21-13-4-7-15(20(28)29)16(9-13)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)

Standard InChI Key:  IUOPIWCOOAVRRM-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: 420.13

Molecular Weight (Monoisotopic): 420.0905

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