Details of the Drug

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEMBL134074
CAS Number: 300816-15-3
TTD ID: D0X4SI

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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)

MIA Detail

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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.