ID: ALA2326214

Max Phase: Preclinical

Molecular Formula: C21H31BO3

Molecular Weight: 342.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)(c1ccccc1)C1CC1

Standard InChI:  InChI=1S/C21H31BO3/c1-6-10-18(15-22-24-19(2,3)20(4,5)25-22)21(23,17-13-14-17)16-11-8-7-9-12-16/h7-9,11-12,15,17,23H,6,10,13-14H2,1-5H3/b18-15+

Standard InChI Key:  KMCNDMKHAVRERV-OBGWFSINSA-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: 342.29

Molecular Weight (Monoisotopic): 342.2366

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