General Information of Drug (ID: DM8XBR1)

Drug Name
Ac-SFWKYS-NH2
Synonyms CHEMBL1163474
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): 4 Molecular Weight (mw) 858
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C43H55N9O10
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
Canonical SMILES
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CO)C(=O)N
InChI
InChI=1S/C43H55N9O10/c1-25(55)47-37(24-54)43(62)50-33(19-26-9-3-2-4-10-26)40(59)51-35(21-28-22-46-31-12-6-5-11-30(28)31)42(61)48-32(13-7-8-18-44)39(58)49-34(20-27-14-16-29(56)17-15-27)41(60)52-36(23-53)38(45)57/h2-6,9-12,14-17,22,32-37,46,53-54,56H,7-8,13,18-21,23-24,44H2,1H3,(H2,45,57)(H,47,55)(H,48,61)(H,49,58)(H,50,62)(H,51,59)(H,52,60)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
QNAVIRFMKUQHRS-DUGSHLAESA-N
Cross-matching ID
PubChem CID
10974939
TTD ID
D0YY3T

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 modulators as potential drugs. J Med Chem. 2010 Apr 8;53(7):2695-708.