Details of the Drug

General Information of Drug (ID: DMQIHZU)

• Drug Name: (Sar)WTLNSAGYLLGPKK(Lys-MPEG4)K
• Synonyms: CHEMBL505299; (Sar)WTLNSAGYLLGPKK(Lys-MPEG4)K

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2123.5
  Logarithm of the Partition Coefficient (xlogp); -2.9
  Rotatable Bond Count (rotbonds); 79
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 32
• Chemical Identifiers:
  Formula: C99H163N23O28
  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-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-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: C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOC)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC)O
  InChI: InChI=1S/C99H163N23O28/c1-58(2)46-72(88(133)109-54-83(129)122-37-21-28-78(122)97(142)115-71(26-15-19-35-102)91(136)113-69(25-14-18-34-101)90(135)114-70(89(134)112-68(86(104)131)24-13-17-33-100)27-16-20-36-106-82(128)57-149-45-44-148-43-42-147-41-40-146-39-38-145-10)116-92(137)73(47-59(3)4)117-94(139)75(49-63-29-31-65(125)32-30-63)111-81(127)53-108-87(132)61(7)110-96(141)77(56-123)120-95(140)76(51-80(103)126)118-93(138)74(48-60(5)6)119-99(144)85(62(8)124)121-98(143)79(150-84(130)55-105-9)50-64-52-107-67-23-12-11-22-66(64)67/h11-12,22-23,29-32,52,58-62,68-79,85,105,107,123-125H,13-21,24-28,33-51,53-57,100-102H2,1-10H3,(H2,103,126)(H2,104,131)(H,106,128)(H,108,132)(H,109,133)(H,110,141)(H,111,127)(H,112,134)(H,113,136)(H,114,135)(H,115,142)(H,116,137)(H,117,139)(H,118,138)(H,119,144)(H,120,140)(H,121,143)/t61-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-/m0/s1
  InChIKey: MJZZQPFMLULOPB-UJNSRDRFSA-N
• Cross-matching ID:
  PubChem CID: 44563958
  TTD ID: D06DWA

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.