Details of the Drug

General Information of Drug (ID: DMN5YOR)

Drug Name
C-(9H-Xanthen-9-yl)-methylamine
Synonyms
100866-28-2; XANTHENE-9-METHYLAMINE; 9H-Xanthene-9-methanamine; CHEMBL155276; 1-(9H-Xanthen-9-yl)methanamine; C-(9H-Xanthen-9-yl)-methylamine; 9-aminomethylxanthene; ACMC-20m3ww; 9-AMINOMETHYL XANTHENE; SCHEMBL4667689; CTK0H2362; DTXSID20576237; VYDDHEPARBFMGU-UHFFFAOYSA-N; ZINC21984468; BDBM50097214; AKOS015152152; (9H-XANTHEN-9-YL)METHANAMINE; AB24946
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) 211.26
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H13NO
IUPAC Name
9H-xanthen-9-ylmethanamine
Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)CN
InChI
InChI=1S/C14H13NO/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-8,12H,9,15H2
InChIKey
VYDDHEPARBFMGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15645577
CAS Number
100866-28-2
TTD ID
D0S0PA

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 Exploring the relationship between binding modes of 9-(aminomethyl)-9,10-dihydroanthracene and cyproheptadine analogues at the 5-HT2A serotonin rec... Bioorg Med Chem Lett. 2001 Feb 26;11(4):563-6.