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
Structure
3D MOL 2D MOL
#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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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).