Details of the Drug

General Information of Drug (ID: DMS8H5Q)

Drug Name

NM-PP1

Synonyms

1-NM-PP1; 221244-14-0; PP1 Analog II, 1NM-PP1; 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; NM-PP1; Mutant Kinases Inhibitor II; 1NM-PP1(PP1 Analog II); AC1NP9I6; CHEMBL573578; 1 NM-PP1; CHEBI:52309; 4-Amino-1-tert-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine; 1-(tert-butyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; MMV676599; 1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; W-201917; C20H21N5

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)

331.4

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H21N5
IUPAC Name: 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Canonical SMILES: CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC=CC4=CC=CC=C43)N
InChI: InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
InChIKey: GDQXJQSQYMMKRA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5154691
ChEBI ID: CHEBI:52309
CAS Number: 221244-14-0
TTD ID: D0GT8N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[2]
PRKACA messenger RNA (PRKACA mRNA)	TT5U49F	KAPCA_HUMAN	Inhibitor	[2]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]
RIP2 messenger RNA (RIP2 mRNA)	TTCQ2E5	RIPK2_HUMAN	Inhibitor	[2]
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[2]

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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
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24

Molecular Expression Atlas (MEA)

MEA Detail

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References

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14	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. (Target id: 1496).
15	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
16	Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.
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23	US patent application no. 6,426,221, Antisense modulation of RIP2 expression.