Details of the Drug

General Information of Drug (ID: DMSVMI8)

• Drug Name: (Sar)WTLNSAGYLLGPKK(Lys-palmitoyl)K
• Synonyms: CHEMBL507353; (Sar)WTLNSAGYLLGPKK(Lys-palmitoyl)K

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2113.6
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 79
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C104H173N23O23
  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-(hexadecanoylamino)-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: CCCCCCCCCCCCCCCC(=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/C104H173N23O23/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-42-86(132)111-50-33-29-40-75(94(139)117-73(91(109)136)37-26-30-47-105)119-95(140)74(38-27-31-48-106)118-96(141)76(39-28-32-49-107)120-102(147)83-41-34-51-127(83)88(134)60-114-93(138)77(52-63(2)3)121-97(142)78(53-64(4)5)122-99(144)80(55-68-43-45-70(130)46-44-68)116-87(133)59-113-92(137)66(8)115-101(146)82(62-128)125-100(145)81(57-85(108)131)123-98(143)79(54-65(6)7)124-104(149)90(67(9)129)126-103(148)84(150-89(135)61-110-10)56-69-58-112-72-36-25-24-35-71(69)72/h24-25,35-36,43-46,58,63-67,73-84,90,110,112,128-130H,11-23,26-34,37-42,47-57,59-62,105-107H2,1-10H3,(H2,108,131)(H2,109,136)(H,111,132)(H,113,137)(H,114,138)(H,115,146)(H,116,133)(H,117,139)(H,118,141)(H,119,140)(H,120,147)(H,121,142)(H,122,144)(H,123,143)(H,124,149)(H,125,145)(H,126,148)/t66-,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,90-/m0/s1
  InChIKey: JPTGYQMVTVXYRV-CMDPNKGGSA-N
• Cross-matching ID:
  PubChem CID: 44563956
  TTD ID: D0EO5F

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.