Details of the Drug

General Information of Drug (ID: DMYN3WG)

Drug Name
ICI-164384
Synonyms
Ici 164384; ICI-164384; 98007-99-9; UNII-84LT43726C; ICI M164384; ICI 164,384; CHEMBL1222035; N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide; 84LT43726C; N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE; Estra-1,3,5(10)-triene-7-undecanamide, N-butyl-3,17-dihydroxy-N-methyl-, (7alpha,17beta)-; AOE
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 525.8
Logarithm of the Partition Coefficient (xlogp) 9.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C34H55NO3
IUPAC Name
N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
Canonical SMILES
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O
InChI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
InChIKey
BVVFOLSZMQVDKV-KXQIQQEYSA-N
Cross-matching ID
PubChem CID
104772
ChEBI ID
CHEMBL1222035
CAS Number
98007-99-9
UNII
84LT43726C
DrugBank ID
DB03860
TTD ID
D09AAM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [2]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
E3 ubiquitin-protein ligase SIAH2 (SIAH2) OTKED2XN SIAH2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000792)
2 Synthesis and biological activity of new halo-steroidal antiestrogens. J Med Chem. 1991 May;34(5):1624-30.
3 Downregulation of SIAH2, an ubiquitin E3 ligase, is associated with resistance to endocrine therapy in breast cancer. Breast Cancer Res Treat. 2009 Jul;116(2):263-71. doi: 10.1007/s10549-008-0125-z. Epub 2008 Jul 16.