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]
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
ChEBI ID
CHEMBL266282
TTD ID
D0GR5L
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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 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) 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.