ID: ALA4063918

Max Phase: Preclinical

Molecular Formula: C19H19BClF3N2O4

Molecular Weight: 442.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1

Standard InChI:  InChI=1S/C19H19BClF3N2O4/c21-14-3-1-12(16(10-14)20(28)29)9-18(27)26-7-5-15(6-8-26)30-17-4-2-13(11-25-17)19(22,23)24/h1-4,10-11,15,28-29H,5-9H2

Standard InChI Key:  MBRGVCHMYNFPAV-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: 442.63

Molecular Weight (Monoisotopic): 442.1078

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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