Details of the Drug

General Information of Drug (ID: DMWOBAE)

Drug Name

tetralin_urea analogue (7o)

Synonyms

CHEMBL384701; tetralin_urea analogue (7o); 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea; 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea; SCHEMBL3990193; GTPL1319; GQGGDNLJDZHJKN-UHFFFAOYSA-N; BDBM50203352

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): 0

Molecular Weight (mw)

484

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H31ClFN5O
IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
Canonical SMILES: CN1CCN(CC1)CCCN(C2CCC3=C(C2)C=C(C=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI: InChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34)
InChIKey: GQGGDNLJDZHJKN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11691555
TTD ID: D05QTT

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	[2]

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1319).
2	Discovery of tetralin ureas as potent melanin concentrating hormone 1 receptor antagonists. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1718-21.