Details of the Drug

General Information of Drug (ID: DM2D4KY)

Drug Name

N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE

Synonyms

2365-40-4; Isopentenyladenine; N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE; N6-Isopentenyladenine; N6-(2-Isopentenyl)adenine; Isopentenyl adenine; 6-(gamma,gamma-Dimethylallylamino)purine; IPADE; Dimethylallyladenine; N6-(2-Isopentenyl)-adenine; N6-Dimethylallyladenine; N6-(delta2-Isopentenyl)adenine; N-(3-Methyl-2-butenyl)adenine; N6-(3-Methyl-2-butenyl)adenine; N6-(delta 2-Isopentenyl)-adenine; N(6)-(delta(2)-Isopentenyl)adenine; 1H-Purin-6-amine, N-(3-methyl-2-butenyl)-; N-(3-methylbut-2-enyl)-7H-purin-6-amine; Adenine, N-

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)

203.24

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H13N5
IUPAC Name: N-(3-methylbut-2-enyl)-7H-purin-6-amine
Canonical SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
InChI: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 92180
ChEBI ID: CHEBI:17660
CAS Number: 2365-40-4
DrugBank ID: DB08768
TTD ID: D0I1SZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B)	OTOA8WU2	PDE4B_HUMAN	Gene/Protein Processing	[2]
Asparagine synthetase (ASNS)	OT8R922G	ASNS_HUMAN	Gene/Protein Processing	[2]
GTP-binding protein Rit1 (RIT1)	OTVNOGOH	RIT1_HUMAN	Gene/Protein Processing	[2]
Guanine nucleotide-binding protein subunit beta-5 (GNB5)	OT3ZSAXH	GNB5_HUMAN	Gene/Protein Processing	[2]
Nucleoporin p58/p45 (NUP58)	OTMLLWJW	NUP58_HUMAN	Gene/Protein Processing	[2]
Peptidyl-prolyl cis-trans isomerase G (PPIG)	OTZ8BTTM	PPIG_HUMAN	Gene/Protein Processing	[2]
Phorbol-12-myristate-13-acetate-induced protein 1 (PMAIP1)	OTXEE550	APR_HUMAN	Gene/Protein Processing	[2]
Pirin (PIR)	OT8ALXHU	PIR_HUMAN	Gene/Protein Processing	[2]
Protein BTG1 (BTG1)	OTVJ2CDM	BTG1_HUMAN	Gene/Protein Processing	[2]
Protein jagged-1 (JAG1)	OT3LGT6K	JAG1_HUMAN	Gene/Protein Processing	[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
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Immediate up-regulation of the calcium-binding protein S100P and its involvement in the cytokinin-induced differentiation of human myeloid leukemia cells. Biochim Biophys Acta. 2005 Sep 10;1745(2):156-65.