Details of the Drug

General Information of Drug (ID: DMLIK7X)

Drug Name
KRP 203-phosphate
Synonyms GTPL2923; SCHEMBL20478074; [2-amino-2-(2-{2-chloro-4-[(3-phenoxyphenyl)sulfanyl]phenyl}ethyl)-3-hydroxypropoxy]phosphonic acid
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): 2 Molecular Weight (mw) 509.9
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H25ClNO6PS
IUPAC Name
[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
Canonical SMILES
C1=CC=C(C=C1)OC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(COP(=O)(O)O)N)Cl
InChI
InChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29)
InChIKey
BZVUYJGCYLMFGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56947075
TTD ID
D0U7YK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 1 (S1PR1) TT9JZCK S1PR1_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 4 (S1PR4) TTZ8C5Q S1PR4_HUMAN Agonist [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: 2923).
2 A novel sphingosine 1-phosphate receptor agonist, 2-amino-2-propanediol hydrochloride (KRP-203), regulates chronic colitis in interleukin-10 gene-d... J Pharmacol Exp Ther. 2008 Jan;324(1):276-83.