Details of the Drug

General Information of Drug (ID: DM9WIHJ)

Drug Name
NSC-88915
Synonyms
3,20-dioxopregn-4-en-21-yl 4-bromobenzenesulfonate; NSC-88915; 21170-34-3; NSC88915; CHEMBL387152; AC1L60NG; AC1Q267H; SCHEMBL13856957; CTK1A5243; ZINC4901407; BDBM50158383; AKOS028112969; NCI60_041972; 170D343; 4-pregnen-21-ol-3,20-dione-21-(4-bromobenzenesufonate); Pregn-4-ene-3,20-dione, 21-[[(4-bromophenyl)sulfonyl]oxy]-; 2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl 4-bromobenzenesulfonate
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 549.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H33BrO5S
IUPAC Name
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)C4=CC=C(C=C4)Br)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
InChIKey
ZQNARVKYKGBJES-YNHSGCSHSA-N
Cross-matching ID
PubChem CID
259210
ChEBI ID
CHEMBL387152
CAS Number
21170-34-3
TTD ID
D09KUE
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Phosphoribosylaminoimidazolecarboxamide formyltransferase (ATIC) TT9NVXQ PUR9_HUMAN Inhibitor [2]
Rhodopsin (RHO) TTH0KSX OPSD_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based development of novel adenylyl cyclase inhibitors. J Med Chem. 2008 Aug 14;51(15):4456-64.
2 Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identif... J Med Chem. 2004 Dec 30;47(27):6681-90.
3 Modulating G-protein coupled receptor/G-protein signal transduction by small molecules suggested by virtual screening. J Med Chem. 2008 Sep 11;51(17):5297-303.