Details of the Drug

General Information of Drug (ID: DMI71FN)

Drug Name
EDO-S101
Synonyms
Tinostamustine; Minomustine; 1236199-60-2; UNII-29DKI2H2NY; 29DKI2H2NY; Tinostamustine [USAN]; SCHEMBL7915449; CHEMBL3989941; EDO-S-101; EDO-S 101; MolPort-046-033-566; EX-A1322; ZINC68244536; AKOS030526024; CS-6484; HY-101780; EDO-S101,1236199-60-2, EDO-S101,EDO S101,EDOS101; 1H-Benzimidazole-2-heptanamide, 5-(bis(2-chloroethyl)amino)-N-hydroxy-1-methyl-
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Haematological malignancy 2B33.Y Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 415.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H28Cl2N4O2
IUPAC Name
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
Canonical SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
InChI
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
InChIKey
GISXTRIGVCKQBX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46836227
ChEBI ID
CHEMBL3989941
CAS Number
1236199-60-2
UNII
29DKI2H2NY
DrugBank ID
DB15147
TTD ID
D0Q1SQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)