Details of the Drug

General Information of Drug (ID: DMLTXHJ)

Drug Name

PMID17125263C17

Synonyms

GTPL1306; BDBM50199266

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

486

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H24ClN3OS
IUPAC Name: 6-(4-chlorophenyl)-3-[6-(piperidin-1-ylmethyl)naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
Canonical SMILES: C1CCN(CC1)CC2=CC3=C(C=C2)C=C(C=C3)N4C=NC5=C(C4=O)SC(=C5)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C28H24ClN3OS/c29-23-9-6-20(7-10-23)26-16-25-27(34-26)28(33)32(18-30-25)24-11-8-21-14-19(4-5-22(21)15-24)17-31-12-2-1-3-13-31/h4-11,14-16,18H,1-3,12-13,17H2
InChIKey: FJPBPFUKHDZYIJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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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
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

Molecular Expression Atlas (MEA)

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References

1	6-(4-chlorophenyl)-3-substituted-thieno[3,2-d]pyrimidin-4(3H)-one-based melanin-concentrating hormone receptor 1 antagonist. J Med Chem. 2006 Nov 30;49(24):7108-18.