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]
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
ChEBI ID
CHEMBL405665
CAS Number
341998-55-8
TTD ID
D08KSQ
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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 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
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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.