RS 39066   

GtoPdb Ligand ID: 8567

Synonyms: RS-39066 | RS39066
Compound class: Synthetic organic
Comment: RS 39066 inhibits matrix metallopeptidase 7 (matrilysin) (MMP7) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 133.83
Molecular weight 435.24
XLogP 3.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES ONC(=O)CC(C(=O)NC(C(=O)Nc1ccc(cc1)C(=O)OC)CC(C)C)CC(C)C
Isomeric SMILES ONC(=O)C[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(=O)OC)CC(C)C)CC(C)C
InChI InChI=1S/C22H33N3O6/c1-13(2)10-16(12-19(26)25-30)20(27)24-18(11-14(3)4)21(28)23-17-8-6-15(7-9-17)22(29)31-5/h6-9,13-14,16,18,30H,10-12H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16-,18+/m1/s1
InChI Key CEEASCNCHQSPKF-AEFFLSMTSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]benzoate
Synonyms
RS-39066 | RS39066
Database Links
ChEMBL Ligand CHEMBL288896
GtoPdb PubChem SID 252166768
PubChem CID 44288042
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