Details of the Drug

General Information of Drug (ID: DMUNIWE)

• Drug Name: NSC-270718
• Synonyms: NSC-270718; NSC270718; CHEMBL401844; 1755-58-4; Probes2_000249; Probes1_000289; Probes1_000079; Probes2_000235; BCC-8; AC1L8P31; BDBM50198305; 1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-sulfo-1,4:5,8-dimethanotriphenylene-10-carboxylic acid; 1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.1^{4,7}.0^{2,15}.0^{3,8}.0^{9,14}]icosa-5,9(14),10,12,17-pentaene-11-carboxylic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 797.8
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H8Cl12O5S
  IUPAC Name: 1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid
  Canonical SMILES: C1=C2C3C(C4C(C2=CC(=C1C(=O)O)S(=O)(=O)O)C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
  InChI: InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
  InChIKey: QCIIYEDWVXHYTF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 430297
  TTD ID: D0Z3KV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenylate cyclase (ADCY)	TT2QM9D	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Structure-based development of novel adenylyl cyclase inhibitors. J Med Chem. 2008 Aug 14;51(15):4456-64.