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
CAS Number: 21170-34-3
TTD ID: D09KUE

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)

MIA Detail

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.