Details of the Drug

General Information of Drug (ID: DMG1UOR)

Drug Name

LG-120838

Synonyms

LG-120838; CHEMBL302362; SCHEMBL4175160; SCHEMBL4175162; BDBM50067684; 5-(2-Methylbenzylidene)-2,2,4-trimethyl-1,2-dihydro-5H-1-aza-6-oxachrysene

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

379.5

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C27H25NO
IUPAC Name: (5Z)-2,2,4-trimethyl-5-[(2-methylphenyl)methylidene]-1H-chromeno[3,4-f]quinoline
Canonical SMILES: CC1=CC=CC=C1/C=C\\2/C3=C(C=CC4=C3C(=CC(N4)(C)C)C)C5=CC=CC=C5O2
InChI: InChI=1S/C27H25NO/c1-17-9-5-6-10-19(17)15-24-26-21(20-11-7-8-12-23(20)29-24)13-14-22-25(26)18(2)16-27(3,4)28-22/h5-16,28H,1-4H3/b24-15-
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor messenger RNA (AR mRNA)	TTKPW01	ANDR_HUMAN	Inhibitor	[1]
Glucocorticoid receptor messenger RNA (GCR mRNA)	TTOZRK6	GCR_HUMAN	Inhibitor	[1]
Mineralocorticoid receptor (MR)	TT26PHO	MCR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glucocorticoid receptor messenger RNA (GCR mRNA)	DTT	NR3C1	3.19E-02	0.54	1.67
Mineralocorticoid receptor (MR)	DTT	NR3C2	7.31E-01	-5.31E-04	-1.53E-03

Molecular Expression Atlas (MEA)

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References

1	5-Benzylidene 1,2-dihydrochromeno[3,4-f]quinolines, a novel class of nonsteroidal human progesterone receptor agonists. J Med Chem. 1998 Oct 22;41(22):4354-9.