ID: ALA4093246

Max Phase: Preclinical

Molecular Formula: C21H26BN3O5

Molecular Weight: 411.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=O)c1ccc(OC2CCN(C(=O)Cc3ccccc3B(O)O)CC2)nc1

Standard InChI:  InChI=1S/C21H26BN3O5/c1-24(2)21(27)16-7-8-19(23-14-16)30-17-9-11-25(12-10-17)20(26)13-15-5-3-4-6-18(15)22(28)29/h3-8,14,17,28-29H,9-13H2,1-2H3

Standard InChI Key:  SFPKXCDZSAEQNQ-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: 411.27

Molecular Weight (Monoisotopic): 411.1966

AlogP:

#Rotatable Bonds:

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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:

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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