Details of the Drug

General Information of Drug (ID: DMPS2B1)

• Drug Name: Hydroxydimethylarsine Oxide
• Synonyms: Cacodylic acid; cacodylic acid; Dimethylarsinic acid; 75-60-5; Hydroxydimethylarsine oxide; Chexmate; Silvisar; Phytar; Arsan; Erase; DIMETHYLARSENIC ACID; Silvisar 510; Arsinic acid, dimethyl-; Phytar 560; Ansar 138; Sylvicor; Moncide; Dilic; Rad-e-cate 35; Agent Blue; Acide cacodylique; Alkargen; Phytar 138; Acide dimethylarsinique; Cotton aide HC; Kyselina kakodylova; RCRA waste number U136; Phytar 600; Caswell No 133; Arsine oxide, hydroxydimethyl-; Ansar; UNII-AJ2HL7EU8K; Acide cacodylique [French]; Kyselina kakodylova [Czech]

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 138
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 0
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C2H7AsO2
  IUPAC Name: dimethylarsinic acid
  Canonical SMILES: C[As](=O)(C)O
  InChI: InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
  InChIKey: OGGXGZAMXPVRFZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2513
  ChEBI ID: CHEBI:48765
  CAS Number: 75-60-5
  UNII: AJ2HL7EU8K
  DrugBank ID: DB02994
  TTD ID: D06YEV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_HUMAN	Inhibitor	[1]
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Arsenite methyltransferase (AS3MT)	OTNLWD0N	AS3MT_HUMAN	Gene/Protein Processing	[2]
ATP-binding cassette sub-family C member 4 (ABCC4)	OTO27PAL	MRP4_HUMAN	Regulation of Drug Effects	[3]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[4]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[5]
Bone morphogenetic protein 1 (BMP1)	OTRFFAL4	BMP1_HUMAN	Gene/Protein Processing	[5]
Carbonic anhydrase 12 (CA12)	OT6WNFU8	CAH12_HUMAN	Gene/Protein Processing	[5]
Caspase-2 (CASP2)	OTUDYSPP	CASP2_HUMAN	Gene/Protein Processing	[6]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[6]
Caspase-6 (CASP6)	OTXLD3EC	CASP6_HUMAN	Drug Response	[7]
Caveolin-2 (CAV2)	OT1FGRQX	CAV2_HUMAN	Gene/Protein Processing	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aldose reductase (AKR1B1)	DTT	AKR1B1	1.08E-20	0.94	1.58

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [2] Involvement of a AS3MT/c-Fos/p53 signaling axis in arsenic-induced tumor in human lung cells. Environ Toxicol. 2023 Mar;38(3):615-627. doi: 10.1002/tox.23708. Epub 2022 Nov 18.
• [3] A novel pathway for arsenic elimination: human multidrug resistance protein 4 (MRP4/ABCC4) mediates cellular export of dimethylarsinic acid (DMAV) and the diglutathione conjugate of monomethylarsonous acid (MMAIII). Mol Pharmacol. 2014 Aug;86(2):168-79. doi: 10.1124/mol.113.091314. Epub 2014 May 28.
• [4] MiADMSA ameliorate arsenic induced urinary bladder carcinogenesis in vivo and in vitro. Biomed Pharmacother. 2020 Aug;128:110257. doi: 10.1016/j.biopha.2020.110257. Epub 2020 May 28.
• [5] Identification of interspecies concordance of mechanisms of arsenic-induced bladder cancer. Toxicol In Vitro. 2007 Dec;21(8):1513-29. doi: 10.1016/j.tiv.2007.06.021. Epub 2007 Jul 21.
• [6] Toxicological properties of the thiolated inorganic arsenic and arsenosugar metabolite thio-dimethylarsinic acid in human bladder cells. J Trace Elem Med Biol. 2014 Apr;28(2):138-146. doi: 10.1016/j.jtemb.2013.06.004. Epub 2013 Jul 5.
• [7] Get phases from arsenic anomalous scattering: de novo SAD phasing of two protein structures crystallized in cacodylate buffer. PLoS One. 2011;6(9):e24227. doi: 10.1371/journal.pone.0024227. Epub 2011 Sep 2.