O-CHLOROACETYLCARBAMOYLFUMAGILLOL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: X47GR46481

Structure
InChI Key MSHZHSPISPJWHW-PVDLLORBSA-N
Smile CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2
InChI
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28ClNO6
Molecular Weight 401.89
AlogP 2.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 89.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily
- 1-1320 - 1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 2 D010190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 90748
ChEMBL CHEMBL424278
DrugBank DB08633
EPA CompTox DTXSID0041141
FDA SRS X47GR46481
SureChEMBL SCHEMBL1652694
ZINC ZINC000003914617
CONTENTS