UBENIMEX

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: I0J33N5627

Structure
InChI Key VGGGPCQERPFHOB-RDBSUJKOSA-N
Smile CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N2O4
Molecular Weight 308.38
AlogP 0.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 112.65
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 5-14900 2050-5150 1-7800 78-85
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 3400-40500 - - -
Enzyme Protease Metallo protease Metallo protease MF clan Metallo protease M17 family
- 5200-11200 - 1-20 -
Enzyme Protease Metallo protease Metallo protease MH clan Metallo protease M28 family Metallo protease M28A subfamily
- - - 2 -
Enzyme
- 5-14900 2050-5150 1-7800 6-98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 11

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphedema 2 D008209 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 58970-76-6
ChEMBL CHEMBL29292
DrugBank DB03424
DrugCentral 2787
FDA SRS I0J33N5627
PDB BES
PubChem 72172
SureChEMBL SCHEMBL7944
ZINC ZINC000001542895
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