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
  CAS Number: 171744-39-1
  TTD ID: D0B4IN

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
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[2]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[2]
Estrogen receptor (ESR1)	OTKLU61J	ESR1_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]
Transcription factor E2F2 (E2F2)	OTO75RM7	E2F2_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.