Details of the Drug

General Information of Drug (ID: DMTJGBL)

Drug Name

4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine

Synonyms

CHEMBL611630; 4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine

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)

320.3

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H16N6O
IUPAC Name: 4-[2-(1H-indol-6-yl)-7H-purin-6-yl]morpholine
Canonical SMILES: C1COCCN1C2=NC(=NC3=C2NC=N3)C4=CC5=C(C=C4)C=CN5
InChI: InChI=1S/C17H16N6O/c1-2-12(9-13-11(1)3-4-18-13)15-21-16-14(19-10-20-16)17(22-15)23-5-7-24-8-6-23/h1-4,9-10,18H,5-8H2,(H,19,20,21,22)
InChIKey: LYJKHCYTQHFQLX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase mTOR (mTOR)	TTCJG29	MTOR_HUMAN	Inhibitor	[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
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

Molecular Expression Atlas (MEA)

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References

1	Novel purine and pyrazolo[3,4-d]pyrimidine inhibitors of PI3 kinase-alpha: Hit to lead studies. Bioorg Med Chem Lett. 2010 Jan 15;20(2):636-9.