ID: ALA4101186

Max Phase: Preclinical

Molecular Formula: C25H23BClF3N2O4

Molecular Weight: 518.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OB(c2cc(Cl)ccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)OC1(C)C

Standard InChI:  InChI=1S/C25H23BClF3N2O4/c1-23(2)24(3,4)36-26(35-23)19-13-17(27)8-11-20(19)32-22(33)15-5-12-21(31-14-15)34-18-9-6-16(7-10-18)25(28,29)30/h5-14H,1-4H3,(H,32,33)

Standard InChI Key:  XTPIQWRZZPANDD-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: 518.73

Molecular Weight (Monoisotopic): 518.1391

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