Details of the Drug

General Information of Drug (ID: DM0VKFO)

Drug Name
C-(5-bromo-4,7-dimethoxyindan-1-yl)methylamine
Synonyms 2CB-Ind; CHEMBL424890; 912342-23-5; C-(5-bromo-4,7-dimethoxyindan-1-yl)methylamine; DTXSID70582080; BDBM50194751; 1H-Indene-1-methanamine, 5-bromo-2,3-dihydro-4,7-dimethoxy-
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) 286.16
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H16BrNO2
IUPAC Name
(5-bromo-4,7-dimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine
Canonical SMILES
COC1=CC(=C(C2=C1C(CC2)CN)OC)Br
InChI
InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3
InChIKey
HCLPGYNQMVSQIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16086368
CAS Number
912342-23-5
TTD ID
D08MNG

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 1-Aminomethylbenzocycloalkanes: conformationally restricted hallucinogenic phenethylamine analogues as functionally selective 5-HT2A receptor agoni... J Med Chem. 2006 Sep 21;49(19):5794-803.