Details of the Drug

General Information of Drug (ID: DMJMC43)

Drug Name
Rp-8-CPT-cGMPS
Synonyms Rp-8-[(4-chlorophenyl)thio]-guanosine-cyclic 3',5'-hydrogen phosphorothioate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 504.9
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C16H16ClN5O6PS2+
IUPAC Name
9-[(4aR,7S)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
Canonical SMILES
C1[C@@H]2C([C@@H](C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)O[P+](O1)(O)S
InChI
InChI=1S/C16H15ClN5O6PS2/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11/h1-4,8,10-11,14,23,25,30H,5H2,(H2-,18,20,21,24)/p+1/t8-,10+,11?,14?,29?/m1/s1
InChIKey
OUBFBEIDDZMLBN-MXSLEPDVSA-O
Cross-matching ID
PubChem CID
136218972
TTD ID
D0T0CG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase G1 (PRKG1) TT7IZSA KGP1_HUMAN Inhibitor [2]
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: 5261).
2 (Rp)-8-pCPT-cGMPS, a novel cGMP-dependent protein kinase inhibitor. Eur J Pharmacol. 1994 Oct 14;269(2):265-8.