ID: ALA2326211

Max Phase: Preclinical

Molecular Formula: C17H33BO3

Molecular Weight: 296.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(C)(O)/C(=C/B1OC(C)(C)C(C)(C)O1)CCC

Standard InChI:  InChI=1S/C17H33BO3/c1-8-10-12-17(7,19)14(11-9-2)13-18-20-15(3,4)16(5,6)21-18/h13,19H,8-12H2,1-7H3/b14-13+

Standard InChI Key:  MCRQUIUXIRWANL-BUHFOSPRSA-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: 296.26

Molecular Weight (Monoisotopic): 296.2523

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. Botvinik Livshits A, Al Quntar AA, Yekhtin Z, Srebnik M, Dagan A..  (2013)  Novel 3-hydroxy vinylboronates influence sphingolipid metabolism, cause apoptosis in Jurkat cells and prevent tumor development in nude mice.,  23  (2): [PMID:23232057] [10.1016/j.bmcl.2012.11.028]

Source

Source(1):

• Scientific Literature