Details of the Drug

General Information of Drug (ID: DMLCMA3)

Drug Name

BOHEMINE

Synonyms

bohemine; 189232-42-6; 3-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)propan-1-ol; 3-{[6-(benzylamino)-9-(propan-2-yl)-9h-purin-2-yl]amino}propan-1-ol; CHEMBL83980; CHEBI:86007; 2-(3-Hydroxypropylamino)-6-benzylamino-9-isopropylpurine; [6-Benzylamino-2-(3-hydroxypropylamino)-9-isopropylpurine; 2-[(3-hydroxypropyl)amino]-6-benzylamino-9-isopropylpurine; 3-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}propan-1-ol; purine deriv. 1; AC1L1DN2; SCHEMBL1443403; GTPL5938; BDBM10633; CTK8A4395; DTXSID00274365; EX-A931

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)

340.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H24N6O
IUPAC Name: 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
Canonical SMILES: CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3
InChI: InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChIKey: OPQGFIAVPSXOBO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2422
ChEBI ID: CHEBI:86007
CAS Number: 189232-42-6
TTD ID: D07ADR

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	[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	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: 5938).
2	Docking-based development of purine-like inhibitors of cyclin-dependent kinase-2. J Med Chem. 2000 Jun 29;43(13):2506-13.