Details of the Drug

General Information of Drug (ID: DMSA3U4)

Drug Name
T1117
Synonyms tocrifluor T1117
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 975
Logarithm of the Partition Coefficient (xlogp) 11.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C56H53Cl2N7O5
IUPAC Name
5-[4-[4-[3-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]propyl]phenyl]phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
Canonical SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5=CC=C(C=C5)CCCNC(=O)C6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)N(C)C)OC1=C8C=CC(=C1)N(C)C)OC7=O
InChI
InChI=1S/C56H53Cl2N7O5/c1-34-51(54(67)61-64-28-7-6-8-29-64)60-65(48-26-20-40(57)31-47(48)58)52(34)38-17-15-37(16-18-38)36-13-11-35(12-14-36)10-9-27-59-53(66)39-19-23-44-43(30-39)55(68)70-56(44)45-24-21-41(62(2)3)32-49(45)69-50-33-42(63(4)5)22-25-46(50)56/h11-26,30-33H,6-10,27-29H2,1-5H3,(H,59,66)(H,61,67)
InChIKey
RNAPRXIZPJDYPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57369426
CAS Number
1186195-59-4
TTD ID
D0X2ZM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 55 (GPR55) TTNET8J GPR55_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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. (Ligand id: 5560).
2 Fluorescent ligand binding reveals heterogeneous distribution of adrenoceptors and 'cannabinoid-like' receptors in small arteries. Br J Pharmacol. 2010 Feb;159(4):787-96.