ID: ALA4639618

Max Phase: Preclinical

Molecular Formula: C28H26BBrNO3P

Molecular Weight: 466.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)B(O)OC2.[Br-]

Standard InChI:  InChI=1S/C28H25BNO3P.BrH/c31-28(30-23-17-16-22-21-33-29(32)27(22)20-23)18-19-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-17,20,32H,18-19,21H2;1H

Standard InChI Key:  LZMRQSDNIPAVDN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 466.31

Molecular Weight (Monoisotopic): 466.1738

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. Jonnalagadda SK, Wielenberg K, Ronayne CT, Jonnalagadda S, Kiprof P, Jonnalagadda SC, Mereddy VR..  (2020)  Synthesis and biological evaluation of arylphosphonium-benzoxaborole conjugates as novel anticancer agents.,  30  (14): [PMID:32527557] [10.1016/j.bmcl.2020.127259]

Source

Source(1):

• Scientific Literature