ID: ALA4101916

Max Phase: Preclinical

Molecular Formula: C20H22BF3N2O5

Molecular Weight: 438.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1)c1ccccc1B(O)O

Standard InChI:  InChI=1S/C20H22BF3N2O5/c1-30-18(15-4-2-3-5-16(15)21(28)29)19(27)26-10-8-14(9-11-26)31-17-7-6-13(12-25-17)20(22,23)24/h2-7,12,14,18,28-29H,8-11H2,1H3

Standard InChI Key:  SWRCLMATQLSEOY-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: 438.21

Molecular Weight (Monoisotopic): 438.1574

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, Terayama K, Nagaoka N, Yamamoto Y, Kimura T, Sugiyama D, Inoue SI..  (2017)  Design, synthesis, and pharmacological evaluation of a novel series of hormone sensitive lipase inhibitor.,  25  (17): [PMID:28756012] [10.1016/j.bmc.2017.07.028]

Source

Source(1):

• Scientific Literature