General Information of Drug (ID: DMB9IPR)

Drug Name
RS-504393
Synonyms
300816-15-3; RS 504393; 6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one; RS-504393; RS504393; CHEMBL134074; 6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro-[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one; 6-Methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one; ACMC-20a25e; GTPL781; SCHEMBL9972645; CTK4G4374; CHEBI:93525; DTXSID20433290; MolPort-021-804-998; BCPP000086; HMS3269M19; BCP02713; ZINC13527116; ABP000463
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H27N3O3
IUPAC Name
6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
Canonical SMILES
CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C
InChI
InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
InChIKey
ODNICNWASXKNNQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9953769
ChEBI ID
CHEBI:93525
CAS Number
300816-15-3
TTD ID
D0X4SI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 2 (CCR2) TTFZYTO CCR2_HUMAN Antagonist [2]
Monocyte chemotactic and activating factor (CCL2) TTNAY0P CCL2_HUMAN Inhibitor [3]
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: 781).
2 Beneficial or detrimental effects of carotenoids contained in food: cell culture models. Mini Rev Med Chem. 2007 Nov;7(11):1120-8.
3 Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19.