Details of the Drug

General Information of Drug (ID: DMA2RCD)

Drug Name
9-(N-benzylaminomethyl)-9,10-dihydroanthracene
Synonyms CHEMBL349543; 9-(N-benzylaminomethyl)-9,10-dihydroanthracene; BDBM50097644; 9-(Benzylaminomethyl)-9,10-dihydroanthracene
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): 0 Molecular Weight (mw) 299.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C22H21N
IUPAC Name
N-benzyl-1-(9,10-dihydroanthracen-9-yl)methanamine
Canonical SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C31)CNCC4=CC=CC=C4
InChI
InChI=1S/C22H21N/c1-2-8-17(9-3-1)15-23-16-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2
InChIKey
PJLWLZAKVLPHRL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44373281
TTD ID
D0K8DY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 9-Aminomethyl-9,10-dihydroanthracene (AMDA) analogs as structural probes for steric tolerance in 5-HT2A and H1 receptor binding sites. Bioorg Med Chem Lett. 2010 Feb 1;20(3):935-8.