Details of the Drug

General Information of Drug (ID: DMD3AJH)

• Drug Name: Linear peptide of RES-701-1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 2061.199
  Logarithm of the Partition Coefficient (xlogp); -1.3
  Rotatable Bond Count (rotbonds); 53
  Hydrogen Bond Donor Count (hbonddonor); 26
  Hydrogen Bond Acceptor Count (hbondacc); 26
• Chemical Identifiers:
  Formula: C103H117N23O24
  IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)CN)O
  InChI: InChI=1S/C103H117N23O24/c1-54(113-101(147)89(55(2)127)125-87(133)52-111-90(136)78(43-63-51-107-53-112-63)121-96(142)77(41-61-49-109-70-24-13-10-21-67(61)70)119-97(143)79(44-84(105)130)114-86(132)47-104)102(148)126-35-15-26-83(126)100(146)123-81(46-88(134)135)99(145)120-76(40-60-48-108-69-23-12-9-20-66(60)69)95(141)117-72(36-56-16-5-3-6-17-56)91(137)115-73(37-57-18-7-4-8-19-57)93(139)122-80(45-85(106)131)98(144)118-74(38-58-27-31-64(128)32-28-58)92(138)116-75(39-59-29-33-65(129)34-30-59)94(140)124-82(103(149)150)42-62-50-110-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,48-51,53-55,72-83,89,108-110,127-129H,15,26,35-47,52,104H2,1-2H3,(H2,105,130)(H2,106,131)(H,107,112)(H,111,136)(H,113,147)(H,114,132)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,133)(H,134,135)(H,149,150)/t54-,55+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
  InChIKey: ZUENRBCVCNXGQC-RYIFUXPHSA-N
• Cross-matching ID:
  PubChem CID: 77282233
  TTD ID: D05HIH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin B receptor (EDNRB)	TT3ZTGU	EDNRB_HUMAN	Inhibitor	[1]

References

• [1] RES-701-1/endothelin-1 hybrid peptide having a potent binding activity for type B receptor, Bioorg. Med. Chem. Lett. 7(13):1715-1720 (1997).