ID: ALA5289763

Max Phase: Preclinical

Molecular Formula: C9H12AsNS2

Molecular Weight: 273.26

Representations

Canonical SMILES:  Nc1ccccc1[As]1SCCCS1

Standard InChI:  InChI=1S/C9H12AsNS2/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5H,3,6-7,11H2

Standard InChI Key:  PTDFHZKZWDYRTM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 273.26

Molecular Weight (Monoisotopic): 272.9627

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. Song ZL, Zhang J, Xu Q, Shi D, Yao X, Fang J..  (2021)  Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase Inhibition.,  64  (21.0): [PMID:34704769] [10.1021/acs.jmedchem.1c01441]

Source

Source(1):

• Scientific Literature