Details of the Drug

General Information of Drug (ID: DMBGAWI)

Drug Name

ALTANSERIN

Synonyms

ALTANSERIN TARTRATE; UNII-9P204CHE8J; 79449-96-0; Altanserin tartrate [USAN]; 9P204CHE8J; Altanserin tartrate (USAN); 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one; EINECS 279-159-5; AC1Q59OU; AC1MHW43; SCHEMBL124036; DTXSID20229675; 3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2-thio-2,4(1H,3H)-quinazolinedione L-(+)-tartrate (1:1); D02836; R-53,200; 4(1H)-Quinazolinone, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-, (R-(R*,R

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)

411.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H22FN3O2S
IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
Canonical SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S
InChI: InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3033677
ChEBI ID: CHEBI:2613
CAS Number: 76330-71-7
TTD ID: D01CGM

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

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and in vitro affinities of various MDL 100907 derivatives as potential 18F-radioligands for 5-HT2A receptor imaging with PET. Bioorg Med Chem. 2009 Apr 15;17(8):2989-3002.