Details of the Drug

General Information of Drug (ID: DMJT93H)

Drug Name

MERIOLIN 1

Synonyms

MERIOLIN 1; 341998-55-8; 4-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)PYRIMIDIN-2-AMINE; 2-Pyrimidinamine, 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-; SCHEMBL2241315; CHEMBL405665; HQHSJJZIICGOIX-UHFFFAOYSA-; CTK1B7876; DTXSID60469811; BDBM50371404; ZINC29135178; AKOS027252841; 4-(7-aza-indol-3-yl)-2-amino pyrimidine; 3-(2-Amino-4-pyrimidinyl)-1H-pyrrolo[2,3-b]pyridine

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)

211.22

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H9N5
IUPAC Name: 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Canonical SMILES: C1=CC2=C(NC=C2C3=NC(=NC=C3)N)N=C1
InChI: InChI=1S/C11H9N5/c12-11-14-5-3-9(16-11)8-6-15-10-7(8)2-1-4-13-10/h1-6H,(H,13,15)(H2,12,14,16)
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11637090
CAS Number: 341998-55-8
TTD ID: D08KSQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin A2 (CCNA2)	TTAMQ62	CCNA2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Meriolins (3-(pyrimidin-4-yl)-7-azaindoles): synthesis, kinase inhibitory activity, cellular effects, and structure of a CDK2/cyclin A/meriolin com... J Med Chem. 2008 Feb 28;51(4):737-51.