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]
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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
TTD ID: D8VH5Q

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.