ID: ALA1091971

Max Phase: Preclinical

Molecular Formula: C13H14As2O6

Molecular Weight: 416.09

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-48300
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1

Standard InChI:  InChI=1S/C13H14As2O6/c16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21/h1-8H,9H2,(H2,16,17,18)(H2,19,20,21)

Standard InChI Key:  LONYFCOVHHQLGM-UHFFFAOYSA-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: 416.09

Molecular Weight (Monoisotopic): 415.9222

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. North EJ, Howard AL, Wanjala IW, Pham TC, Baker DL, Parrill AL..  (2010)  Pharmacophore development and application toward the identification of novel, small-molecule autotaxin inhibitors.,  53  (8): [PMID:20349977] [10.1021/jm901718z]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5.  (2013)  TASPASE1 inhibitors and their uses, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data