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VA5 TG2 inhibitor

CAT: 0013-GTR19196218-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196218-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VA5 is a dual-function inhibitor that directly binds the transamidase site, locking the protein in an open conformation and consequently disrupting GTP-binding and GTPase activity. This small molecule is a valuable research tool for investigating protein function in both in vitro enzymatic assays and cellular studies.
CAS Number
2088001-24-3
Field of Research
Cardiovascular Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
Oc1ccc2cc (C (=O) N3CCN (CC3) C (=O) [C@H] (CCCCNC (=O) C=C) NC (=O) OCc3ccccc3) c (=O) oc2c1
Molecular Formula
C31H34N4O8
Molecular Weight
590.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-Benzyl (6-acrylamido-1-(4-(7-hydroxy-2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl)-1-oxohexan-2-yl)carbamate
CAS Number2088001-24-3
PubChem CID121487964
IUPAC Namebenzyl N-[(2S)-1-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
Molecular FormulaC31H34N4O8
Molecular Weight590.6
XLogP2.7
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity1060
SMILES
C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C(C=C3)O)OC2=O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H34N4O8/c1-2-27(37)32-13-7-6-10-25(33-31(41)42-20-21-8-4-3-5-9-21)29(39)35-16-14-34(15-17-35)28(38)24-18-22-11-12-23(36)19-26(22)43-30(24)40/h2-5,8-9,11-12,18-19,25,36H,1,6-7,10,13-17,20H2,(H,32,37)(H,33,41)/t25-/m0/s1
InChIKey
MWRKONWQKZWDTC-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of (S)-Benzyl (6-acrylamido-1-(4-(7-hydroxy-2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl)-1-oxohexan-2-yl)carbamate
CAS: 2088001-24-3
CID: 121487964
Formula: C31H34N4O8
MW: 590.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.6
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass590.23766406
Monoisotopic Mass590.23766406
Topological Polar Surface Area155 Ų
Heavy Atom Count43
Formal Charge0
Complexity1060
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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