Details of the Drug

General Information of Drug (ID: DMU0BMQ)

Drug Name
NIBR-785
Synonyms NIBR-785
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H24N2O5
IUPAC Name
N-[4-(2-aminopropan-2-yl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
Canonical SMILES
CCOC1=C(C=CC2=C1OC(=O)C(=C2)C(=O)NC3=CC=C(C=C3)C(C)(C)N)OC
InChI
InChI=1S/C22H24N2O5/c1-5-28-19-17(27-4)11-6-13-12-16(21(26)29-18(13)19)20(25)24-15-9-7-14(8-10-15)22(2,3)23/h6-12H,5,23H2,1-4H3,(H,24,25)
InChIKey
NFOLAKWLEGGBTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46184240
TTD ID
D02OCD

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 Modulator [1]
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. (Target id: 275).