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GI 254023X 1mg

CAT: 0628-A15322-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
260264-93-5

Chemical Information

GI254023X

GI254023X is a L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor, an EC 3.4.24.* (metalloendopeptidase) inhibitor and an apoptosis inducer. It is an aldehyde, a member of hydroxylamines and a L-valine derivative.

CAS Number260264-93-5
PubChem CID9952396
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
Molecular FormulaC21H33N3O4
Molecular Weight391.5
XLogP2.9
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity512
SMILES
C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O
InChI
InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
InChIKey
GHVMTHKJUAOZJP-CGTJXYLNSA-N
Chemical Structure
2D Structure
2D structure of GI254023X
CAS: 260264-93-5
CID: 9952396
Formula: C21H33N3O4
MW: 391.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight391.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass391.24710654
Monoisotopic Mass391.24710654
Topological Polar Surface Area98.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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