Details of the Drug

General Information of Drug (ID: DMXSZ1A)

Drug Name

N6 benzyl-cAMP

Synonyms

N6-benzyl cyclic AMP

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

419.3

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C17H18N5O6P
IUPAC Name: (4aR,6R,7R,7aS)-6-[6-(benzylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Canonical SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCC5=CC=CC=C5)O)OP(=O)(O1)O
InChI: InChI=1S/C17H18N5O6P/c23-13-14-11(7-26-29(24,25)28-14)27-17(13)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey: GDDBIAMRTVTOBL-LSCFUAHRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal Protein kinase A (Fung ypkA)	TTYVI76	Q56921_YEREN	Activator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 5228).
2	cAMP analog mapping of Epac1 and cAMP kinase. Discriminating analogs demonstrate that Epac and cAMP kinase act synergistically to promote PC-12 cel... J Biol Chem. 2003 Sep 12;278(37):35394-402.