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]
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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

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]

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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. (Target id: 275).