Details of the Drug

General Information of Drug (ID: DMYXE39)

Drug Name

CGP 62349

Synonyms

AKUSEWDIEMJQBM-BEFAXECRSA-N; 3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid; 10-31-1; CGP62349; [3H]CGP62349; [3H]CGP 62349; [3H]-CGP 62349; AC1NSJP8; GTPL1072; GTPL3429; SCHEMBL12477448; CGP62349; CGP-62349

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)

421.4

Logarithm of the Partition Coefficient (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H28NO6P
IUPAC Name: 3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid
Canonical SMILES: C[C@H](C1=CC(=CC=C1)C(=O)O)N(C)C[C@@H](CP(=O)(CC2=CC=C(C=C2)OC)O)O
InChI: InChI=1S/C21H28NO6P/c1-15(17-5-4-6-18(11-17)21(24)25)22(2)12-19(23)14-29(26,27)13-16-7-9-20(28-3)10-8-16/h4-11,15,19,23H,12-14H2,1-3H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
InChIKey: AKUSEWDIEMJQBM-BEFAXECRSA-N

Cross-matching ID

PubChem CID: 5310936
CAS Number: 10-31-1
TTD ID: D0Z9QI

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)

MIA Detail

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: 3429).
2	Characterisation and partial purification of the GABA(B) receptor from the rat cerebellum using the novel antagonist [3H]CGP 62349. Brain Res Mol Brain Res. 1999 Aug 25;71(2):279-89.