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(S, S) -TAPI-1

CAT: 0931-T63390-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T63390-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171235-71-5
Target
MMP, Others
Related Pathways
Others, Proteases/Proteasome
Bioactivity
(S, S) -TAPI-1, an isomer of TAPI-1, is a metalloproteinase (MMP) inhibitor and a TACE (ADAM17) inhibitor known for its potent inhibition of various cell surface protein shedding.
Smiles
CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NCCN
Molecular Formula
C26H37N5O5
Molecular Weight
499.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

TAPI-1 is an organic molecular entity. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.

CAS Number171235-71-5
PubChem CID9827273
IUPAC NameN-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
Molecular FormulaC26H37N5O5
Molecular Weight499.6
XLogP1.3
Topological Polar Surface Area163
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count36
Formal Charge0
Complexity746
SMILES
C[C@@H](C(=O)NCCN)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC(C)C)CC(=O)NO
InChI
InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21?,22-/m0/s1
InChIKey
AWNBSWDIOCXWJW-OWHMDLSXSA-N
Chemical Structure
2D Structure
2D structure of N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CAS: 171235-71-5
CID: 9827273
Formula: C26H37N5O5
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass499.27946930
Monoisotopic Mass499.27946930
Topological Polar Surface Area163 Ų
Heavy Atom Count36
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS406143-01TAPI-1
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