Details of the Drug

General Information of Drug (ID: DMF71B3)

Drug Name

RS-102895

Synonyms

RS102895; RS-102895; GTPL779; SCHEMBL9972649; CHEMBL1593104; CHEBI:93458; ZINC2563946; BCP05302; HY-18611A; AKOS030526775; CS-3487; NCGC00092306-02; AJ-40982; KB-62464; BRD-K83063356-003-01-7; 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one; 1-(4-(Trifluoromethyl)phenethyl)spiro[benzo[d][1,3]oxazine-4,4-piperidin]-2(1H)-one hydrochloride

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): 0

Molecular Weight (mw)

390.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H21F3N2O2
IUPAC Name: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
Canonical SMILES: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)
InChIKey: HIDWEYPGMLIQSN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10000456
ChEBI ID: CHEBI:93458
TTD ID: D0M8CJ

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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: 779).
2	Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within t... J Biol Chem. 2000 Aug 18;275(33):25562-71.