Details of the Drug

General Information of Drug (ID: DMV2F84)

Drug Name
ML209
Synonyms
CHEMBL2326408; 3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone; NCGC00238427-01; SCHEMBL14826293; BDBM50426366; AKOS032947172; NCGC00238427-02; 1-[(3S)-3beta,5beta-Dimethylpiperidino]-3-(1,3-benzodioxole-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
Indication
Disease Entry ICD 11 Status REF
Autoimmune disease 4A40-4A45 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 441.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H31NO6
IUPAC Name
3-(1,3-benzodioxol-5-yl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
Canonical SMILES
C[C@@H]1C[C@@H](CN(C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C
InChI
InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19?
InChIKey
YEKVAIMYYCZDLI-MCPYQZEQSA-N
Cross-matching ID
PubChem CID
53385590
ChEBI ID
CHEMBL2326408
TTD ID
D8VH5Q
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear receptor ROR-gamma (RORG) TTGV6LY RORG_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 ROR nuclear receptors: structures, related diseases, and drug discovery. Acta Pharmacol Sin. 2015 Jan;36(1):71-87.