Details of the Drug

General Information of Drug (ID: DMYLBOU)

Drug Name
SB-649868
Synonyms
380899-24-1; UNII-1L1V1K2M4V; SB 649868; 1L1V1K2M4V; SB649868; GTPL4461; N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide; SCHEMBL8045969; CHEMBL1272307; DTXSID90191491; EX-A2570; BDBM50417257; AKOS027323765; CS-7584; SB19110; HY-10806; SB-649,868; N-((1-((5-(4-Fluorophenyl)-2-methyl-4-thiazolyl)carbonyl)-2-piperidinyl)methyl)-4-benzofurancarboxamide; 4-Benzofurancarboxamide, N-(((2S)-1-((5-(4-fluorophenyl)-2-m
Indication
Disease Entry ICD 11 Status REF
Insomnia 7A00-7A0Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 477.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H24FN3O3S
IUPAC Name
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
Canonical SMILES
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=COC5=CC=C4
InChI
InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
InChIKey
ZJXIUGNEAIHSBI-IBGZPJMESA-N
Cross-matching ID
PubChem CID
25195495
ChEBI ID
CHEMBL1272307
CAS Number
380899-24-1
UNII
1L1V1K2M4V
DrugBank ID
DB14822
TTD ID
D06CKX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orexin receptor type 1 (HCRTR1) TT60Q8D OX1R_HUMAN Antagonist [2]
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: 4461).
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).