Details of the Drug

General Information of Drug (ID: DMRYHWI)

Drug Name

SB-705498

Synonyms

SB-705498; 501951-42-4; SB705498; SB 705498; UNII-T74V9O0Y2W; (R)-1-(2-bromophenyl)-3-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea; T74V9O0Y2W; 1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea; N-(2-Bromophenyl)-N'-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl]urea; 1-(2-Bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridyl]pyrrolidin-3-yl]urea; JYILLRHXRVTRSH-GFCCVEGCSA-N; MLS006011113; SCHEMBL1350298; GTPL4311; CHEMBL207433; BMCL163287 Compound 15; BDBM20504

Indication

Disease Entry	ICD 11	Status	REF
Rhinitis	FA20	Phase 2	[1]
Migraine	8A80	Discontinued in Phase 1	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

429.2

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C17H16BrF3N4O
IUPAC Name: 1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
Canonical SMILES: C1CN(C[C@@H]1NC(=O)NC2=CC=CC=C2Br)C3=NC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
InChIKey: JYILLRHXRVTRSH-GFCCVEGCSA-N

Cross-matching ID

PubChem CID: 9910486
CAS Number: 501951-42-4
UNII: T74V9O0Y2W
DrugBank ID: DB11883
TTD ID: D0VJ5N

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Blocker	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT01424514) SB705498 Proof of Concept Chamber Challenge in Subjects With Non Allergic Rhinitis. U.S. National Institutes of Health.
2	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: 4311).
3	Analgesic potential of TRPV1 antagonists. Biochem Pharmacol. 2009 Aug 1;78(3):211-6.