Details of the Drug

General Information of Drug (ID: DMRFO34)

• Drug Name: SR 16234
• Synonyms: 229634-98-4; TS 108; TAS-108; SR 16234; SR16234; UNII-9B29N23K7E; 9B29N23K7E; SCHEMBL2836841; DTXSID30177512; C33H47NO3.C6H8O7; (7alpha)-21-(4-((Diethylamino)methyl)-2-methoxyphenoxy)-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-hydroxy-1,2,3-propanetricarboxylate; Y1847; 354808-47-2; (7R,8S,9S,13R,14S,17R)-17-(2-(4-((Diethylamino)methyl)-2-methoxyphenoxy)ethyl)-7,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol 2-hydroxypropane-1,2,3-tricarboxylate

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 697.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 14
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 11
• Chemical Identifiers:
  Formula: C39H55NO10
  IUPAC Name: (7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
  Canonical SMILES: CCN(CC)CC1=CC(=C(C=C1)OCC[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](CC5=C4C=CC(=C5)O)C)C)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
  InChI: InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28-,29+,32-,33-;/m1./s1
  InChIKey: VOHOCSJONOJOSD-SCIDSJFVSA-N
• Cross-matching ID:
  PubChem CID: 9874874
  CAS Number: 229634-98-4
  UNII: 9B29N23K7E
  DrugBank ID: DB05966
  TTD ID: D02PYN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Modulator	[2]

References

• [1] Randomized double-blind phase 2 trial of 3 doses of TAS-108 in patients with advanced or metastatic postmenopausal breast cancer. Cancer. 2012 Jul 1;118(13):3244-53.
• [2] National Cancer Institute Drug Dictionary (drug id 599816).