Details of the Drug

General Information of Drug (ID: DMUI0XV)

• Drug Name: [Sar1Gly]GAL-B2
• Synonyms: CHEMBL499807; [Sar1Gly]GAL-B2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 2098.6
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 77
  Hydrogen Bond Donor Count (hbonddonor); 26
  Hydrogen Bond Acceptor Count (hbondacc); 26
• Chemical Identifiers:
  Formula: C103H172N24O22
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(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]butanediamide
  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)NC(=O)CN
  InChI: InChI=1S/C103H172N24O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-41-85(132)110-49-32-28-39-74(93(139)117-72(90(109)136)36-25-29-46-104)119-94(140)73(37-26-30-47-105)118-95(141)75(38-27-31-48-106)120-102(148)83-40-33-50-127(83)88(135)60-113-92(138)76(51-62(2)3)121-96(142)77(52-63(4)5)122-98(144)79(54-67-42-44-69(130)45-43-67)116-87(134)59-112-91(137)65(8)114-101(147)82(61-128)125-99(145)81(56-84(108)131)123-97(143)78(53-64(6)7)124-103(149)89(66(9)129)126-100(146)80(115-86(133)57-107)55-68-58-111-71-35-24-23-34-70(68)71/h23-24,34-35,42-45,58,62-66,72-83,89,111,128-130H,10-22,25-33,36-41,46-57,59-61,104-107H2,1-9H3,(H2,108,131)(H2,109,136)(H,110,132)(H,112,137)(H,113,138)(H,114,147)(H,115,133)(H,116,134)(H,117,139)(H,118,141)(H,119,140)(H,120,148)(H,121,142)(H,122,144)(H,123,143)(H,124,149)(H,125,145)(H,126,146)/t65-,66+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
  InChIKey: FUVBWPLFMCRKPJ-RUUCUJBTSA-N
• Cross-matching ID:
  PubChem CID: 25180489
  ChEBI ID: CHEMBL499807
  TTD ID: D01LMH
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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] Engineering galanin analogues that discriminate between GalR1 and GalR2 receptor subtypes and exhibit anticonvulsant activity following systemic de... J Med Chem. 2010 Feb 25;53(4):1871-5.