ORE-1001

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4LD0ZHV25K

Structure
InChI Key NTCCRGGIJNDEAB-IRXDYDNUSA-N
Smile 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
- 0-0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colitis, Ulcerative 1 D003093 ClinicalTrials

Cross References

Resources Reference
ChEBI 166834
ChEMBL CHEMBL429844
DrugBank DB12271
EPA CompTox DTXSID70184609
FDA SRS 4LD0ZHV25K
Guide to Pharmacology 7866
PDB XX5
SureChEMBL SCHEMBL1691048
ZINC ZINC000001549629
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