Details of the Drug

General Information of Drug (ID: DMVHDF4)

• Drug Name: (Sar)WTLNSAGYLLGPKK(Lys-myristoyl)K
• Synonyms: CHEMBL524678; (Sar)WTLNSAGYLLGPKK(Lys-myristoyl)K

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 2085.6
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 77
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C102H169N23O23
  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]-1-oxo-6-(tetradecanoylamino)hexan-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: CCCCCCCCCCCCCC(=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/C102H169N23O23/c1-11-12-13-14-15-16-17-18-19-20-21-40-84(130)109-48-31-27-38-73(92(137)115-71(89(107)134)35-24-28-45-103)117-93(138)72(36-25-29-46-104)116-94(139)74(37-26-30-47-105)118-100(145)81-39-32-49-125(81)86(132)58-112-91(136)75(50-61(2)3)119-95(140)76(51-62(4)5)120-97(142)78(53-66-41-43-68(128)44-42-66)114-85(131)57-111-90(135)64(8)113-99(144)80(60-126)123-98(143)79(55-83(106)129)121-96(141)77(52-63(6)7)122-102(147)88(65(9)127)124-101(146)82(148-87(133)59-108-10)54-67-56-110-70-34-23-22-33-69(67)70/h22-23,33-34,41-44,56,61-65,71-82,88,108,110,126-128H,11-21,24-32,35-40,45-55,57-60,103-105H2,1-10H3,(H2,106,129)(H2,107,134)(H,109,130)(H,111,135)(H,112,136)(H,113,144)(H,114,131)(H,115,137)(H,116,139)(H,117,138)(H,118,145)(H,119,140)(H,120,142)(H,121,141)(H,122,147)(H,123,143)(H,124,146)/t64-,65+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,88-/m0/s1
  InChIKey: KPRCBTZIVGRZHY-OPDXRYIWSA-N
• Cross-matching ID:
  PubChem CID: 44563955
  TTD ID: D0DD3F

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.