General Information of Drug (ID: DMT1KFL)

Drug Name
SB-328872
Synonyms
SB-328872; CHEMBL190533; BDBM50240962; N-((S)-1-((S)-1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-ylamino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide; Benzo[b]thiophene-2-carboxylic acid ((S)-1-{(R)-1-[4-(3-dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-amide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 550.8
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H42N4O3S
IUPAC Name
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C31H42N4O3S/c1-22(2)18-27(33-31(37)29-19-24-8-5-6-9-28(24)39-29)30(36)32-25-14-16-35(21-25)20-23-10-12-26(13-11-23)38-17-7-15-34(3)4/h5-6,8-13,19,22,25,27H,7,14-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,27-/m0/s1
InChIKey
HLMWNBIZKQIDFC-BDYUSTAISA-N
Cross-matching ID
PubChem CID
10120078
TTD ID
D00CLB

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Urotensin-II receptor antagonists: synthesis and SAR of N-cyclic azaalkyl benzamides. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3950-4.