compound 29e [PMID: 23631440]   

GtoPdb Ligand ID: 8578

Compound class: Synthetic organic
Comment: Compound 29e is reported as an inhibitor of matrix metallopeptidases, with high affinity for MMP9 and MMP14 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 151.99
Molecular weight 505.17
XLogP 2.77
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES SC1CN(CC1NS(=O)(=O)c1ccc(cc1)Oc1ccccc1)C(=O)CCCCCNC(=O)C
Isomeric SMILES S[C@H]1CN(C[C@@H]1NS(=O)(=O)c1ccc(cc1)Oc1ccccc1)C(=O)CCCCCNC(=O)C
InChI InChI=1S/C24H31N3O5S2/c1-18(28)25-15-7-3-6-10-24(29)27-16-22(23(33)17-27)26-34(30,31)21-13-11-20(12-14-21)32-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,26,33H,3,6-7,10,15-17H2,1H3,(H,25,28)/t22-,23-/m0/s1
InChI Key MUWDEQLPHWVPPA-GOTSBHOMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
Database Links
ChEMBL Ligand CHEMBL2380402
GtoPdb PubChem SID 252166779
PubChem CID 46175162
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