Details of the Drug

General Information of Drug (ID: DMJRLB5)

Drug Name

PMID19289283C22

Synonyms

GTPL6349; BDBM50278288

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)

365.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H23N5O2
IUPAC Name: 2-[2-[[4-(2,3-dihydro-1H-inden-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxy]ethanol
Canonical SMILES: C1C(CC2=CC=CC=C21)NC3=NC=NC4=CN=C(C=C43)NCCOCCO
InChI: InChI=1S/C20H23N5O2/c26-6-8-27-7-5-21-19-11-17-18(12-22-19)23-13-24-20(17)25-16-9-14-3-1-2-4-15(14)10-16/h1-4,11-13,16,26H,5-10H2,(H,21,22)(H,23,24,25)
InChIKey: QFBGUCZGHVJUGC-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	In vitro and in vivo SAR of pyrido[3,4-d]pyramid-4-ylamine based mGluR1 antagonists. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2190-4.