ID: ALA509986

Max Phase: Preclinical

Molecular Formula: C6H5AsNa2O3

Molecular Weight: 202.04

Molecule Type: Small molecule

Representations

Synonyms (1): Sodium Phenylarsonate
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=[As]([O-])([O-])c1ccccc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C6H7AsO3.2Na/c8-7(9,10)6-4-2-1-3-5-6;;/h1-5H,(H2,8,9,10);;/q;2*+1/p-2

Standard InChI Key:  IDQWLYXYOJVSLB-UHFFFAOYSA-L

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: 202.04

Molecular Weight (Monoisotopic): 201.9611

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. Innocenti A, Mühlschlegel FA, Hall RA, Steegborn C, Scozzafava A, Supuran CT..  (2008)  Carbonic anhydrase inhibitors: inhibition of the beta-class enzymes from the fungal pathogens Candida albicans and Cryptococcus neoformans with simple anions.,  18  (18): [PMID:18723348] [10.1016/j.bmcl.2008.07.122]

2. Innocenti A, Hilvo M, Parkkila S, Scozzafava A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors: the membrane-associated isoform XV is highly inhibited by inorganic anions.,  19  (4): [PMID:19128966] [10.1016/j.bmcl.2008.12.082]

Source

Source(1):

• Scientific Literature