General Information of Drug (ID: DM1KDJV)

Drug Name
Ac-bhg-F-N-Y-Y-W
Synonyms CHEMBL385405; Ac-bhg-F-N-Y-Y-W
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1083.2
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C61H62N8O11
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES
CC(=O)N[C@@H](C1C2=CC=CC=C2CCC3=CC=CC=C13)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O
InChI
InChI=1S/C61H62N8O11/c1-35(70)64-55(54-45-16-7-5-13-39(45)23-24-40-14-6-8-17-46(40)54)60(78)68-50(29-36-11-3-2-4-12-36)57(75)67-51(33-53(62)73)59(77)66-48(30-37-19-25-42(71)26-20-37)56(74)65-49(31-38-21-27-43(72)28-22-38)58(76)69-52(61(79)80)32-41-34-63-47-18-10-9-15-44(41)47/h2-22,25-28,34,48-52,54-55,63,71-72H,23-24,29-33H2,1H3,(H2,62,73)(H,64,70)(H,65,74)(H,66,77)(H,67,75)(H,68,78)(H,69,76)(H,79,80)/t48-,49-,50-,51-,52-,55-/m0/s1
InChIKey
DTNUUCGDOGDUBL-NHTZSVLLSA-N
Cross-matching ID
PubChem CID
44371670
TTD ID
D0F8BZ

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 Res-701-1, synthesis and a reevaluation of its effects on the endothelin receptors, Bioorg. Med. Chem. Lett. 5(6):621-626 (1995).