ORE-1001

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Synonyms
Status
Molecule Category Free-form
UNII 4LD0ZHV25K
EPA CompTox DTXSID70184609

Structure

InChI Key NTCCRGGIJNDEAB-IRXDYDNUSA-N
Smiles CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChI
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23Cl2N3O4
Molecular Weight 428.32
AlogP 3.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 104.45
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- 0.44-0.44 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.44 - - -

Cross References

Resources Reference
ChEBI 166834
ChEMBL CHEMBL429844
DrugBank DB12271
FDA SRS 4LD0ZHV25K
Guide to Pharmacology 7866
PDB XX5
SureChEMBL SCHEMBL1691048
ZINC ZINC000001549629
CONTENTS