Details of the Drug

General Information of Drug (ID: DMR8U1M)

Drug Name

CGP 64213

Synonyms

CGP64213; CGP-64213

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): 3

Molecular Weight (mw)

646.5

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H36IN2O7P
IUPAC Name: 3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid
Canonical SMILES: C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)CCC2=CC(=C(C=C2)O)I)O)O
InChI: InChI=1S/C26H36IN2O7P/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)/t18-,22+/m1/s1
InChIKey: RLYLJDJFHZHCTR-GCJKJVERSA-N

Cross-matching ID

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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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: 1073).
2	Expression cloning of GABA(B) receptors uncovers similarity to metabotropic glutamate receptors. Nature. 1997 Mar 20;386(6622):239-46.