ANDROGRAPHOLIDE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 410105JHGR

Structure
InChI Key BOJKULTULYSRAS-OTESTREVSA-N
Smile C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O5
Molecular Weight 350.46
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 25
Other cytosolic protein
- 49600 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
- 9700-9700 - - -
Transcription factor
- 9700-9700 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 80

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colitis, Ulcerative 3 D003093 ClinicalTrials
Crohn Disease 2 D003424 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 1 D020528 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 65408
ChEMBL CHEMBL186141
DrugBank DB05767
EPA CompTox DTXSID3045980
FDA SRS 410105JHGR
Guide to Pharmacology 9675
PubChem 5318517
SureChEMBL SCHEMBL12056309
ZINC ZINC000003881797
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