Details of the Drug

General Information of Drug (ID: DM1ESVR)

• Drug Name: Decane-1,10-diyl disulfamate
• Synonyms: Sulfamic acid, decamethylene ester; Decane-1,10-Diyl Disulfamate; 1,10-Decanediol, bisulfamate (ester); BRN 2290905; CHEMBL171476; 60548-61-0; 10-sulfamoyloxydecyl sulfamate; 3ibn; bis-sulfamate, 4; 1,10-decanediol disulfamate; AC1L3Y02; SCHEMBL11592779; BDBM33282; DTXSID80209296; XPDWKENHTJHZSC-UHFFFAOYSA-N; Bis(sulfamic acid)1,10-decanediyl ester; 1,10-Bis-O-sulfamyl-1,10-decanediol; LS-147672

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 332.4
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C10H24N2O6S2
  IUPAC Name: 10-sulfamoyloxydecyl sulfamate
  Canonical SMILES: C(CCCCCOS(=O)(=O)N)CCCCOS(=O)(=O)N
  InChI: InChI=1S/C10H24N2O6S2/c11-19(13,14)17-9-7-5-3-1-2-4-6-8-10-18-20(12,15)16/h1-10H2,(H2,11,13,14)(H2,12,15,16)
  InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 148885
  CAS Number: 60548-61-0
  TTD ID: D00YEF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_HUMAN	Inhibitor	[1]

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
Carbonic anhydrase IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Carbonic anhydrase XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
Carbonic anhydrase VI (CA-VI)	DTT	CA6	3.64E-10	-0.17	-0.37
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

References

• [1] Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-bi... J Med Chem. 2009 Oct 8;52(19):5990-8.