Details of the Drug

General Information of Drug (ID: DMKWB31)

Drug Name

CP55,244

Synonyms

CP 55244; CP-55,244; CP 55,244; CP55244; CP-55244

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): 1

Molecular Weight (mw)

402.6

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H42O3
IUPAC Name: (2R,4R,4aR,6S,8aS)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2C[C@@H](C[C@H]3[C@H]2C[C@H](CC3)CO)O)O
InChI: InChI=1S/C26H42O3/c1-4-5-6-7-12-26(2,3)20-10-11-22(25(29)15-20)24-16-21(28)14-19-9-8-18(17-27)13-23(19)24/h10-11,15,18-19,21,23-24,27-29H,4-9,12-14,16-17H2,1-3H3/t18-,19-,21+,23+,24-/m0/s1
InChIKey: ZAELPWSCABXXAB-NWXGMGMZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G-protein coupled receptor 55 (GPR55)	TTNET8J	GPR55_HUMAN	Agonist	[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: 5568).
2	Pharmacology of GPR55 in yeast and identification of GSK494581A as a mixed-activity glycine transporter subtype 1 inhibitor and GPR55 agonist. J Pharmacol Exp Ther. 2011 Apr;337(1):236-46.