Details of the Drug

General Information of Drug (ID: DMX3K4E)

• Drug Name: (Sar)WTLNSAGYLLGPKK(Lys-octanoyl)K
• Synonyms: CHEMBL503900; (Sar)WTLNSAGYLLGPKK(Lys-octanoyl)K

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 2001.4
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 71
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C96H157N23O23
  IUPAC Name: [(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-(octanoylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)acetate
  Canonical SMILES: CCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC
  InChI: InChI=1S/C96H157N23O23/c1-11-12-13-14-15-34-78(124)103-42-25-21-32-67(86(131)109-65(83(101)128)29-18-22-39-97)111-87(132)66(30-19-23-40-98)110-88(133)68(31-20-24-41-99)112-94(139)75-33-26-43-119(75)80(126)52-106-85(130)69(44-55(2)3)113-89(134)70(45-56(4)5)114-91(136)72(47-60-35-37-62(122)38-36-60)108-79(125)51-105-84(129)58(8)107-93(138)74(54-120)117-92(137)73(49-77(100)123)115-90(135)71(46-57(6)7)116-96(141)82(59(9)121)118-95(140)76(142-81(127)53-102-10)48-61-50-104-64-28-17-16-27-63(61)64/h16-17,27-28,35-38,50,55-59,65-76,82,102,104,120-122H,11-15,18-26,29-34,39-49,51-54,97-99H2,1-10H3,(H2,100,123)(H2,101,128)(H,103,124)(H,105,129)(H,106,130)(H,107,138)(H,108,125)(H,109,131)(H,110,133)(H,111,132)(H,112,139)(H,113,134)(H,114,136)(H,115,135)(H,116,141)(H,117,137)(H,118,140)/t58-,59+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-/m0/s1
  InChIKey: XODIEYZRWNAUJL-MBNUXEJASA-N
• Cross-matching ID:
  PubChem CID: 44563952
  TTD ID: D03ECE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Galanin receptor type 1 (GAL1-R)	TTX3HNZ	GALR1_HUMAN	Inhibitor	[1]
Galanin receptor type 2 (GAL2-R)	TTBPW3J	GALR2_HUMAN	Inhibitor	[1]

References

• [1] Structural requirements for a lipoamino acid in modulating the anticonvulsant activities of systemically active galanin analogues. J Med Chem. 2009 Mar 12;52(5):1310-6.