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EDO-S101

CAT: 0127-BUP02383-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02383-06Size:50 mg
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CAS Number
1236199-60-2
Synonyms
Tinostamustine, Minomustine
Purity
=98%
Smiles
CN1C=2C(=CC(N(CCCl)CCCl)=CC2)N=C1CCCCCCC(NO)=O

Chemical Information

Tinostamustine

Tinostamustine is under investigation in clinical trial NCT03452930 (Tinostamustine With or Without Radiation Therapy in Treating Patients With Newly Diagnosed MGMT-Unmethylated Glioblastoma).

CAS Number1236199-60-2
PubChem CID46836227
IUPAC Name7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.4
XLogP3.6
Topological Polar Surface Area70.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count27
Formal Charge0
Complexity438
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
Chemical Structure
2D Structure
2D structure of Tinostamustine
CAS: 1236199-60-2
CID: 46836227
Formula: C19H28Cl2N4O2
MW: 415.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass414.1589315
Monoisotopic Mass414.1589315
Topological Polar Surface Area70.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity438
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T3516-01EDO-S101
MBS3842808-01Tinostamustine (EDO-S101)
A18342-100Tinostamustine (EDO-S101) 100mg
A18342-50Tinostamustine (EDO-S101) 50mg
A18342-25Tinostamustine (EDO-S101) 25mg
A18342-10Tinostamustine (EDO-S101) 10mg
A18342-1Tinostamustine (EDO-S101) 1mg
A18342-5Tinostamustine (EDO-S101) 5mg
A18342-2Tinostamustine (EDO-S101) 2mg
A18342-10mM-DTinostamustine (EDO-S101) 10mM * 1mL in DMSO

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