Details of the Drug

General Information of Drug (ID: DMW3QAK)

• Drug Name: NSC-654077
• Synonyms: DIBA-1; PD 22551; NSC-654077; PD-22551; PD022551; CHEMBL418037; 171744-39-1; 2,2'-Dithiobis-(N-(4-sulfamoylphenyl)-benzamide); NSC654077; DIBA (Antineoplastic); N-(4-sulfamoylphenyl)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]benzamide; 2,2'-Dithiobis-[N-(4-sulfamoylphenyl)-benzamide]; NSC 654077; N-(4-sulfamoylphenyl)-2-({2-[(4-sulfamoylphenyl)carbamoyl]phenyl}disulfanyl)benzamide; AC1L8BKK; AC1Q6VC8; SCHEMBL6223450; BDBM11052; disulfide-containing sulfonamide 5a

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); 614.7
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C26H22N4O6S4
  IUPAC Name: N-(4-sulfamoylphenyl)-2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]benzamide
  Canonical SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)N
  InChI: InChI=1S/C26H22N4O6S4/c27-39(33,34)19-13-9-17(10-14-19)29-25(31)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)26(32)30-18-11-15-20(16-12-18)40(28,35)36/h1-16H,(H,29,31)(H,30,32)(H2,27,33,34)(H2,28,35,36)
  InChIKey: FVGJPHFQQMQGFQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 375084
  ChEBI ID: CHEMBL418037
  CAS Number: 171744-39-1
  TTD ID: D0B4IN
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[2]
Retinoblastoma-associated protein (RB1)	OTQJUJMZ	RB_HUMAN	Gene/Protein Processing	[2]
Retinoblastoma-like protein 2 (RBL2)	OTBQSOE6	RBL2_HUMAN	Gene/Protein Processing	[2]
Transcription factor E2F1 (E2F1)	OTLKYBBC	E2F1_HUMAN	Gene/Protein Processing	[2]

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 I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
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] Recent developments of carbonic anhydrase inhibitors as potential anticancer drugs. J Med Chem. 2008 Jun 12;51(11):3051-6.
• [2] Suppression of breast cancer by chemical modulation of vulnerable zinc fingers in estrogen receptor. Nat Med. 2004 Jan;10(1):40-7. doi: 10.1038/nm969. Epub 2003 Dec 14.