Structure

InChI Key OCSMOTCMPXTDND-OUAUKWLOSA-N
Smiles CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChI
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H29N3O5
Molecular Weight 331.41
AlogP -0.21
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 127.76
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Matrix metalloproteinase 12 inhibitor INHIBITOR PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.43-25 - 0.4-84 30
Mus musculus
- - - - 40
Rattus norvegicus
- - - - 11-69

Target Conservation

Protein: Matrix metalloproteinase-1

Description: Interstitial collagenase

Organism : Homo sapiens

P03956 ENSG00000196611
Protein: Matrix metalloproteinase-2

Description: 72 kDa type IV collagenase

Organism : Homo sapiens

P08253 ENSG00000087245
Protein: Matrix metalloproteinase 3

Description: Stromelysin-1

Organism : Homo sapiens

P08254 ENSG00000149968
Protein: Matrix metalloproteinase 7

Description: Matrilysin

Organism : Homo sapiens

P09237 ENSG00000137673
Protein: Matrix metalloproteinase 9

Description: Matrix metalloproteinase-9

Organism : Homo sapiens

P14780 ENSG00000100985
Protein: Matrix metalloproteinase 12

Description: Macrophage metalloelastase

Organism : Homo sapiens

P39900 ENSG00000262406

Cross References

Resources Reference
ChEBI 50662
ChEMBL CHEMBL279785
DrugBank DB00786
FDA SRS D5EQV23TDS
Human Metabolome Database HMDB0014924
Guide to Pharmacology 5220
PDB 097
PharmGKB PA164748329
PubChem 119031
SureChEMBL SCHEMBL34033
ZINC ZINC000001544157