(3-(4-(1,3,2-dithiarsinan-2-yl)phenylamino)-3-oxopropyl)triphenylphosphonium chloride

ID: ALA4450700

Chembl Id: CHEMBL4450700

PubChem CID: 155521788

Max Phase: Preclinical

Molecular Formula: C30H30AsClNOPS2

Molecular Weight: 590.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccc([As]2SCCCS2)cc1.[Cl-]

Standard InChI:  InChI=1S/C30H29AsNOPS2.ClH/c33-30(32-26-19-17-25(18-20-26)31-35-23-10-24-36-31)21-22-34(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29;/h1-9,11-20H,10,21-24H2;1H

Standard InChI Key:  RRMMZQGLMLPQAV-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

Calculated Properties

Molecular Weight: 590.61

Molecular Weight (Monoisotopic): 590.0717

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. Fan XY, Liu YJ, Cai YM, Wang AD, Xia YZ, Hu YJ, Jiang FL, Liu Y..  (2019)  A mitochondria-targeted organic arsenical accelerates mitochondrial metabolic disorder and function injury.,  27  (5): [PMID:30665675] [10.1016/j.bmc.2019.01.008]

Source

Source(1):

• Scientific Literature