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TP0597850

CAT: 0804-HY-148571-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148571-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TP0597850 is a selective inhibitor of MMP2 (IC50=0.22 nM) . TP0597850 has a long MMP2 dissociation half-life (t1/2=265 min) [1].
CAS Number
2642181-22-2
UNSPSC
12352005
Target
MMP
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/tp0597850.html
Purity
99.09
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
NC(CCCCNC([C@H](CCC(O)=O)N(C)C([C@H](CC(C)C)NC([C@H]1N(C[C@H](C1)N)C(CC[C@H](C(O)=O)NS(=O)(C2=CC=C(C=C2)NC(C3=CC=C(C=C3)C(N)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C41H57N9O13S
Molecular Weight
916.01
References & Citations
[1]Takeuchi T, et al. Discovery of TP0597850: A Selective, Chemically Stable, and Slow Tight-Binding Matrix Metalloproteinase-2 Inhibitor with a Phenylbenzamide-Pentapeptide Hybrid Scaffold. J Med Chem. 2023 Jan 12;66 (1) :822-836.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
MMP-12; MMP-13; MMP-2

Chemical Information

CID 166451148
CAS Number2642181-22-2
PubChem CID166451148
IUPAC Name(2R)-5-[(2S,4S)-4-amino-2-[[(2S)-1-[[(2S)-1-[(5-amino-5-oxopentyl)amino]-4-carboxy-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[4-[(4-carbamoylbenzoyl)amino]phenyl]sulfonylamino]-5-oxopentanoic acid
Molecular FormulaC41H57N9O13S
Molecular Weight916.0
XLogP-3.6
Topological Polar Surface Area369
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Heavy Atom Count64
Formal Charge0
Complexity1790
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(=O)N)NC(=O)[C@@H]1C[C@@H](CN1C(=O)CC[C@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)N)N
InChI
InChI=1S/C41H57N9O13S/c1-23(2)20-30(40(59)49(3)31(16-18-35(53)54)38(57)45-19-5-4-6-33(43)51)47-39(58)32-21-26(42)22-50(32)34(52)17-15-29(41(60)61)48-64(62,63)28-13-11-27(12-14-28)46-37(56)25-9-7-24(8-10-25)36(44)55/h7-14,23,26,29-32,48H,4-6,15-22,42H2,1-3H3,(H2,43,51)(H2,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)(H,60,61)/t26-,29+,30-,31-,32-/m0/s1
InChIKey
XGGNDAOPHPLHFW-PVNIVXITSA-N
Chemical Structure
2D Structure
2D structure of CID 166451148
CAS: 2642181-22-2
CID: 166451148
Formula: C41H57N9O13S
MW: 916.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight916.0
XLogP3-3.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Exact Mass915.37965408
Monoisotopic Mass915.37965408
Topological Polar Surface Area369 Ų
Heavy Atom Count64
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19221001TP0597850

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