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VTP50469

CAT: 0931-T13336-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T13336-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2169916-18-9
Target
Histone Methyltransferase, Epigenetic Reader Domain, Apoptosis
Related Pathways
Apoptosis, Chromatin/Epigenetic
Purity
0.9955
Bioactivity
VTP50469 is a highly selective and orally active small molecule inhibitor of the Menin-MLL protein-protein interaction with potent anti-leukemic activity with a Ki of 104 pM.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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