MMP9 inhibitor I
Grundinformationen
- CAS
206549-55-5- Standard-SMILES
CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)NO)c1- InChIKey
WRNMBFWQBKEBIX-UHFFFAOYSA-N- Summenformel
- C27H33N3O5S
- Durchschnittliche Molmasse
- 511,6 g/mol
- Monoisotopische Masse
- 511,21409234
Überblick
MMP9 inhibitor I is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a sulfonamide, an aromatic ether and a tertiary amino compound.
Namen und Bezeichner
- Bevorzugter Name
- MMP9 inhibitor I
- IUPAC
- 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide
- Englischer Name
- 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide
- Summenformel
- C27H33N3O5S
- Molmasse
- 511.63
Namen und Synonyme
MMP9 inhibitor ICHEBI:138840RefChem:1089774MMP-9 Inhibitor I1177749-58-4MMP9-IN-I206549-55-5MMP-9-IN-9CHEMBL713092-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamideMMP-9 Inhibitor IIMMP9-I
Weitere Namen anzeigen
MMP9 Inhibitor I,MMP 9 Inhibitor IMMP-9 Inhibitor I (Matrix Metalloproteinase-9 Inhibitor I)Benzamide, 5-[(diethylamino)methyl]-N-hydroxy-2-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]-3-methyl-
orb1692637SCHEMBL7319443GLXC-15034EX-A4486BDBM50103154AKOS040756006HY-116302CS-0064904
Datenbank-Bezeichner
- CAS
206549-55-5- PubChem CID
- 21310926
- ChEMBL
CHEMBL71309- ChEBI
CHEBI:138840
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 108 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 771
Physikochemische Eigenschaften
- Dichte
- 1.25 · 1.250±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 20 mg/ml; · DMF: 20 mg/ml; DMSO: 25 mg/ml; Ethanol: 33 mg/ml; Ethanol:PBS (pH 7.2) (1:8): 0.11 mg/ml
- Aggregatzustand
- A solid
- pka
- 8.23 · 8.23±0.42(Predicted)
- Farbe
- White to off-white
Chemie und Industrie
Anbieter7 Anbieter
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