Details of the Drug

General Information of Drug (ID: DMDMA4Z)

Drug Name

C-(9H-Thioxanthen-9-yl)-methylamine

Synonyms

CHEMBL152509; (9H-thioxanthen-9-ylmethyl)amine; C-(9H-Thioxanthen-9-yl)-methylamine; 9H-Thioxanthene-9-methanamine; SCHEMBL7001557; ZINC6928031; BDBM50097225

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): 0

Molecular Weight (mw)

227.33

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H13NS
IUPAC Name: 9H-thioxanthen-9-ylmethanamine
Canonical SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C3S2)CN
InChI: InChI=1S/C14H13NS/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: MYNBESFWFGVQQB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 13167699
TTD ID: D0BI5Y

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
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)

MEA Detail

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.