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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

697.9

Topological Polar Surface Area

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).
3	Modulators of vascular sex hormone receptors and their effects in estrogen-deficiency states associated with menopause. Recent Pat Cardiovasc Drug Discov. 2008 Nov;3(3):165-86.
4	Reprint of Are all estrogens the same Maturitas. 2008 Sep-Oct;61(1-2):195-201.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	17alpha-Ethinylestradiol hinders nucleotide excision repair in zebrafish liver cells. Aquat Toxicol. 2009 Dec 13;95(4):273-8.
7	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 620).
8	Clinical pipeline report, company report or official report of Shionogi (2011).
9	Effect of selective estrogen receptor modulators on cell proliferation and estrogen receptor activities in normal human prostate stromal and epithe... Prostate Cancer Prostatic Dis. 2009;12(4):375-81.