ID: ALA4571032

Max Phase: Preclinical

Molecular Formula: C50H43Br2N2P

Molecular Weight: 702.88

Molecule Type: Unknown

Representations

Canonical SMILES:  [Br-].[Br-].c1ccc([P+](CCCc2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C50H43N2P.2BrH/c1-4-21-45(22-5-1)53(46-23-6-2-7-24-46,47-25-8-3-9-26-47)34-16-29-50-51(37-39-30-32-41-17-10-12-19-43(41)35-39)48-27-14-15-28-49(48)52(50)38-40-31-33-42-18-11-13-20-44(42)36-40;;/h1-15,17-28,30-33,35-36H,16,29,34,37-38H2;2*1H/q+2;;/p-2

Standard InChI Key:  KROCGDJBFJIYCI-UHFFFAOYSA-L

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: 702.88

Molecular Weight (Monoisotopic): 702.3153

AlogP: 10.26

#Rotatable Bonds: 11

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.50

CX LogD: 7.50

Aromatic Rings: 9

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: -0.25

References

1. Stromyer ML, Southerland MR, Satyal U, Sikder RK, Weader DJ, Baughman JA, Youngs WJ, Abbosh PH..  (2020)  Synthesis, characterization, and biological activity of a triphenylphosphonium-containing imidazolium salt against select bladder cancer cell lines.,  185  [PMID:31718944] [10.1016/j.ejmech.2019.111832]

Source

Source(1):

• Scientific Literature