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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 380899-24-1
DrugBank ID: DB14822
TTD ID: D06CKX

Combinatorial Drugs (CBD)

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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]

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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: 4461).
2	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).