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VTP50469

CAT: 0013-GTR19175628-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19175628-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VTP50469 is a potent, orally bioavailable small molecule that selectively inhibits the Menin-MLL interaction with sub-nanomolar affinity (Ki = 104 pM) . It demonstrates robust anti-leukemic efficacy in both cellular assays and in vivo models, making it a valuable chemical probe for researching MLL-rearranged and NPM1-mutant leukemias.
CAS Number
2169916-18-9
Product Name Alternative
Inhibit, Epigenetic Reader Domain, EpigeneticReaderDomain, Menin-MLL, Menin-MLL interaction, leukemia, Histone Methyltransferase, HistoneMethyltransferase, Inhibitor, differentiation, antiproliferative, Apoptosis, survival, protein-protein, VTP 50469, VTP50469, VTP-50469
Field of Research
Cell Biology, Epigenetics & Chromatin
Purity
98.31% (May vary between batches)
Solubility
DMSO:125 mg/mL (198.15 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (6.34 mM)
Smiles
CC (C) N (C (C) C) C (=O) c1cc (F) ccc1Oc1cncnc1N1CC2 (C1) CCN (C[C@H]1CC[C@@H] (CC1) NS (C) (=O) =O) CC2
Molecular Formula
C32H47FN6O4S
Molecular Weight
630.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide

VTP-50469 is an organic molecular entity. It has a role as an antineoplastic agent.

CAS Number2169916-18-9
PubChem CID132212900
IUPAC Name5-fluoro-2-[4-[7-[[4-(methanesulfonamido)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
Molecular FormulaC32H47FN6O4S
Molecular Weight630.8
XLogP4.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CC(C)N(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)C
InChI
InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3
InChIKey
ADHHOUXZPBYYSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
CAS: 2169916-18-9
CID: 132212900
Formula: C32H47FN6O4S
MW: 630.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.8
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass630.33635334
Monoisotopic Mass630.33635334
Topological Polar Surface Area116 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
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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