General Information of Drug (ID: DMOZX8M)

Drug Name
Trp-Ile-Ile-Asp-Leu-Hisc(Cys-Val-Tyr-Phe-Cys)
Synonyms CHEMBL436884; Trp-Ile-Ile-Asp-Leu-Hisc(Cys-Val-Tyr-Phe-Cys)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1409.7
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 30
Hydrogen Bond Donor Count (hbonddonor) 16
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C68H92N14O15S2
IUPAC Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(4S,7S,10R,13S,16R)-16-amino-7-benzyl-10-[(4-hydroxyphenyl)methyl]-6,9,12,15-tetraoxo-13-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N
InChI
InChI=1S/C68H92N14O15S2/c1-9-37(7)56(66(94)78-52(68(96)97)27-41-30-71-46-19-15-14-18-44(41)46)82-67(95)57(38(8)10-2)81-63(91)51(29-54(84)85)76-59(87)47(24-35(3)4)73-62(90)50(28-42-31-70-34-72-42)75-64(92)53-33-99-98-32-45(69)58(86)80-55(36(5)6)65(93)77-49(26-40-20-22-43(83)23-21-40)60(88)74-48(61(89)79-53)25-39-16-12-11-13-17-39/h11-23,30-31,34-38,45,47-53,55-57,71,83H,9-10,24-29,32-33,69H2,1-8H3,(H,70,72)(H,73,90)(H,74,88)(H,75,92)(H,76,87)(H,77,93)(H,78,94)(H,79,89)(H,80,86)(H,81,91)(H,82,95)(H,84,85)(H,96,97)/t37-,38-,45-,47-,48-,49+,50-,51-,52-,53+,55-,56-,57-/m0/s1
InChIKey
OETKRDJJNWJFOP-OUBBGVQJSA-N
Cross-matching ID
PubChem CID
44368904
TTD ID
D0NI1W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Inhibitor [1]
Endothelin B receptor (EDNRB) TT3ZTGU EDNRB_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
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationships in a series of monocyclic endothelin analogues, Bioorg. Med. Chem. Lett. 4(4):567-572 (1994).