Details of the Drug

General Information of Drug (ID: DMBU0XJ)

Drug Name

PMID19433355C11s

Synonyms

UNII-3S4N4U44G8; 3S4N4U44G8; GTPL6215; BDBM50345949; 902747-98-2

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)

362.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H14N4O2S
IUPAC Name: 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Canonical SMILES: COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC#C
InChI: InChI=1S/C19H14N4O2S/c1-3-9-20-14-8-10-21-18-15(14)16-17(26-18)19(24)23(11-22-16)12-4-6-13(25-2)7-5-12/h1,4-8,10-11H,9H2,2H3,(H,20,21)
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator (allosteric modulator)	[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
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

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References

1	Tricyclic thienopyridine-pyrimidones/thienopyrimidine-pyrimidones as orally efficacious mGluR1 antagonists for neuropathic pain. Bioorg Med Chem Lett. 2009 Jun 15;19(12):3199-203.