Details of the Drug

General Information of Drug (ID: DMLPB0X)

Drug Name
SB-436811
Synonyms
SB-436811; CHEMBL366221; 346729-66-6; Benzamide,3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-pyrrolidinyl]-; SCHEMBL6949936; GTPL2164; ZINC3964101; BDBM50240963; KB-74923; 3,4-Dichloro-N-{(S)-1-[4-(3-dimethylamino-propoxy)-benzyl]-pyrrolidin-3-yl}-benzamide; (S)-3,4-dichloro-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)benzamide; (S)-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)-3,4-dichlorobenzamide
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 450.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H29Cl2N3O2
IUPAC Name
3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
Canonical SMILES
CN(C)CCCOC1=CC=C(C=C1)CN2CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKey
AMSSIFVGNFEEFU-IBGZPJMESA-N
Cross-matching ID
PubChem CID
9846574
ChEBI ID
CHEMBL366221
TTD ID
D0PQ8T
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 2164).
2 Urotensin-II receptor modulators as potential drugs. J Med Chem. 2010 Apr 8;53(7):2695-708.