GI 254023X 1mg

CAT: 0628-A15322-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A15322-1Size:1 mg

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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 Number	260264-93-5
PubChem CID	9952396
IUPAC Name	(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
Molecular Formula	C21H33N3O4
Molecular Weight	391.5
XLogP	2.9
Topological Polar Surface Area	98.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	28
Formal Charge	0
Complexity	512

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

CAS: 260264-93-5

CID: 9952396

Formula: C21H33N3O4

MW: 391.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	391.5
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	391.24710654
Monoisotopic Mass	391.24710654
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	512
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
A4436-5	GI 254023X
TRC-G377202-75MG	GI 254023X-d3

GI 254023X 1mg

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