Details of the Drug

General Information of Drug (ID: DMQVW4E)

Drug Name
[125I]CGP 71872
Synonyms [125I]CGP71872
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): 3 Molecular Weight (mw) 657.4
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H31IN5O7P
IUPAC Name
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-5-(125I)iodanylbenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
Canonical SMILES
C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)C2=CC(=C(C=C2O)N=[N+]=[N-])[125I])O)O
InChI
InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(10-16)24(34)35)28-13-18(31)14-38(36,37)9-4-2-3-8-27-23(33)19-11-20(25)21(29-30-26)12-22(19)32/h5-7,10-12,15,18,28,31-32H,2-4,8-9,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2
InChIKey
IHFUJPDKHJTHGQ-DQPKGEOYSA-N
Cross-matching ID
PubChem CID
53323295
ChEBI ID
CHEMBL1628548
TTD ID
D0GK6Q
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid B receptor (GABBR) TTDCVZW GABR1_HUMAN ; GABR2_HUMAN Antagonist [2]
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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: 1077).
2 Expression cloning of GABA(B) receptors uncovers similarity to metabotropic glutamate receptors. Nature. 1997 Mar 20;386(6622):239-46.