Details of the Drug

General Information of Drug (ID: DMLEDHR)

Drug Name

AL-43

Synonyms

AL-438; CHEMBL266282; A-240610.0; SCHEMBL4172433; BDBM50107347; A-224817.0; 5-Allyl-2,2,4-trimethyl-10-methoxy-2,5-dihydro-1H-1-aza-6-oxachrysene; 5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene; 5-allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline; (+/-)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene; (+)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene

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)

347.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H25NO2
IUPAC Name: 10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinoline
Canonical SMILES: CC1=CC(NC2=C1C3=C(C=C2)C4=C(C=CC=C4OC)OC3CC=C)(C)C
InChI: InChI=1S/C23H25NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h6-7,9-13,18,24H,1,8H2,2-5H3
InChIKey: CZSDJYXNNJQXBB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9906282
TTD ID: D0GR5L

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	[2]
Mineralocorticoid receptor (MR)	TT26PHO	MCR_HUMAN	Inhibitor	[1]
Progesterone receptor (PGR)	TTUV8G9	PRGR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Nonsteroidal selective glucocorticoid modulators: the effect of C-10 substitution on receptor selectivity and functional potency of 5-allyl-2,5-dih... J Med Chem. 2003 Mar 13;46(6):1016-30.
2	Differentiation of in vitro transcriptional repression and activation profiles of selective glucocorticoid modulators. Bioorg Med Chem Lett. 2004 Apr 5;14(7):1721-7.