ID: ALA4082999

Max Phase: Preclinical

Molecular Formula: C20H22BF3N2O4

Molecular Weight: 422.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1B(O)O)N1CCC(COc2ccc(C(F)(F)F)cn2)CC1

Standard InChI:  InChI=1S/C20H22BF3N2O4/c22-20(23,24)16-5-6-18(25-12-16)30-13-14-7-9-26(10-8-14)19(27)11-15-3-1-2-4-17(15)21(28)29/h1-6,12,14,28-29H,7-11,13H2

Standard InChI Key:  IUWWHRXHZLAQCG-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: 422.21

Molecular Weight (Monoisotopic): 422.1625

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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