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AA9 TG2 inhibitor

CAT: 0931-T69878-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69878-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2134114-20-6
Target
Others, Glutaminase
Related Pathways
Others, Proteases/Proteasome
Bioactivity
AA9 is a novel transglutaminase (TG2) inhibitor.
Smiles
C(=O)(C=1C2=C(C=CC1)C=CC=C2)N3CCN(C([C@@H](NC(OCC4=CC=CC=C4)=O)CCCCNC(C=C)=O)=O)CC3
Molecular Formula
C32H36N4O5
Molecular Weight
556.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AA9 TG2 inhibitor
CAS Number2134114-20-6
PubChem CID132024475
IUPAC Namebenzyl N-[(2S)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
Molecular FormulaC32H36N4O5
Molecular Weight556.7
XLogP4.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity897
SMILES
C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)C2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C32H36N4O5/c1-2-29(37)33-18-9-8-17-28(34-32(40)41-23-24-11-4-3-5-12-24)31(39)36-21-19-35(20-22-36)30(38)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28H,1,8-9,17-23H2,(H,33,37)(H,34,40)/t28-/m0/s1
InChIKey
IQDAHYYYLIDXSI-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of AA9 TG2 inhibitor
CAS: 2134114-20-6
CID: 132024475
Formula: C32H36N4O5
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass556.26857026
Monoisotopic Mass556.26857026
Topological Polar Surface Area108 Ų
Heavy Atom Count41
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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