Details of the Drug

General Information of Drug (ID: DMFPOUC)

Drug Name

CGP-57380

Synonyms

CGP 57380; 522629-08-9; CGP-57380; MNK1 Inhibitor; N3-(4-fluorophenyl)-1h-pyrazolo[3,4-d]pyrimidine-3,4-diamine; CGP57380; CHEMBL1240885; C11H9FN6; 4-Amino-5-(4-fluoroanilino)-pyrazolo[3,4-d]pyrimidine; SCHEMBL987991; GTPL6010; CHEMBL576817; SCHEMBL16714452; CHEBI:92749; DTXSID50469941; MolPort-006-725-822; HMS3653G22; HMS3269P13; HMS3263L14; HMS3229K20; HMS3648M14; Tox21_501256; BDBM50130693; 2314AH; NSC741567; MFCD03861062; ZINC13816313; s7421; IN1236; BDBM50298223; AKOS024457265; CCG-206868; NSC-741567; LP01256; NCGC00162380-06

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)

244.23

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C11H9FN6
IUPAC Name: 3-N-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Canonical SMILES: C1=CC(=CC=C1NC2=C3C(=NC=NC3=NN2)N)F
InChI: InChI=1S/C11H9FN6/c12-6-1-3-7(4-2-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11644425
ChEBI ID: CHEBI:92749
CAS Number: 522629-08-9
TTD ID: D0A7FQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora B messenger RNA (AURKB mRNA)	TT9RTBL	AURKB_HUMAN	Inhibitor	[2]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[2]
Serine/threonine-protein kinase Sgk1 (SGK1)	TTTV8EJ	SGK1_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Eukaryotic translation initiation factor 4E (EIF4E)	OTDAWNLA	IF4E_HUMAN	Post-Translational Modifications	[3]
MAP kinase-interacting serine/threonine-protein kinase 1 (MKNK1)	OTGBRJDQ	MKNK1_HUMAN	Gene/Protein Processing	[4]

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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
Aurora B messenger RNA (AURKB mRNA)	DTT	AURKB	3.85E-05	0.2	0.86

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6010).
2	The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
3	Phosphorylation of initiation factor 4E is resistant to SB203580 in cells expressing a drug-resistant mutant of stress-activated protein kinase 2a/p38. Cell Signal. 2003 Aug;15(8):741-9. doi: 10.1016/s0898-6568(03)00008-1.
4	Regulation of arsenic trioxide-induced cellular responses by Mnk1 and Mnk2. J Biol Chem. 2008 May 2;283(18):12034-42. doi: 10.1074/jbc.M708816200. Epub 2008 Feb 25.