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HUN47990

CAT: 0013-GTR19209954-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209954-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HUN47990 is a potent bisphosphonate prodrug that inhibits tumor cell growth in vitro, particularly in hematopoietic lines, by blocking RAP1A prenylation at low nanomolar concentrations. It demonstrates in vivo efficacy by slowing bladder cancer growth in mice and exhibits greater activity than zoledronic acid, highlighting its potential as an anticancer research compound.
CAS Number
1950647-99-0
Smiles
P (C (P (OCOC (C (C) (C) C) =O) (OCOC (C (C) (C) C) =O) =O) CNC1=NC=CS1) (OCOC (C (C) (C) C) =O) (OCOC (C (C) (C) C) =O) =O
Molecular Formula
C29H50N2O14P2S
Molecular Weight
744.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(((2-(Thiazol-2-ylamino)ethane-1,1-diyl)bis(oxo-l5-phosphanetriyl))tetrakis(oxy))tetrakis(methylene) tetrakis(2,2-dimethylpropanoate)
CAS Number1950647-99-0
PubChem CID146531699
IUPAC Name[[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2-(1,3-thiazol-2-ylamino)ethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
Molecular FormulaC29H50N2O14P2S
Molecular Weight744.7
XLogP6
Topological Polar Surface Area229
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count25
Heavy Atom Count48
Formal Charge0
Complexity1050
SMILES
CC(C)(C)C(=O)OCOP(=O)(C(CNC1=NC=CS1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C29H50N2O14P2S/c1-26(2,3)21(32)38-16-42-46(36,43-17-39-22(33)27(4,5)6)20(15-31-25-30-13-14-48-25)47(37,44-18-40-23(34)28(7,8)9)45-19-41-24(35)29(10,11)12/h13-14,20H,15-19H2,1-12H3,(H,30,31)
InChIKey
HOGJZIRYAJSBJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (((2-(Thiazol-2-ylamino)ethane-1,1-diyl)bis(oxo-l5-phosphanetriyl))tetrakis(oxy))tetrakis(methylene) tetrakis(2,2-dimethylpropanoate)
CAS: 1950647-99-0
CID: 146531699
Formula: C29H50N2O14P2S
MW: 744.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.7
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count25
Exact Mass744.24579944
Monoisotopic Mass744.24579944
Topological Polar Surface Area229 Ų
Heavy Atom Count48
Formal Charge0
Complexity1050
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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CatalogName
T70045-01HUN47990

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