Details of the Drug

General Information of Drug (ID: DMPIRE0)

• Drug Name: GwTLNSAGYLLGPHAVGNHRSFSDKNGLTS-CONH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3156.4
  Logarithm of the Partition Coefficient (xlogp); -14.7
  Rotatable Bond Count (rotbonds); 99
  Hydrogen Bond Donor Count (hbonddonor); 47
  Hydrogen Bond Acceptor Count (hbondacc); 47
• Chemical Identifiers:
  Formula: C139H211N43O42
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
  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](CC3=CN=CN3)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)CN)O
  InChI: InChI=1S/C139H211N43O42/c1-65(2)38-84(166-122(208)86(40-67(5)6)167-124(210)88(43-75-31-33-79(189)34-32-75)162-106(194)55-152-115(201)70(11)158-132(218)98(60-184)177-128(214)95(49-104(144)192)171-123(209)87(41-68(7)8)174-137(223)112(72(13)187)181-131(217)90(160-105(193)51-141)44-76-52-151-81-27-19-18-26-80(76)81)117(203)155-58-109(197)182-37-23-30-101(182)135(221)173-91(45-77-53-148-63-156-77)121(207)159-71(12)116(202)179-111(69(9)10)136(222)154-57-108(196)163-94(48-103(143)191)127(213)169-92(46-78-54-149-64-157-78)126(212)165-83(29-22-36-150-139(146)147)120(206)176-99(61-185)133(219)168-89(42-74-24-16-15-17-25-74)125(211)178-100(62-186)134(220)172-96(50-110(198)199)129(215)164-82(28-20-21-35-140)119(205)170-93(47-102(142)190)118(204)153-56-107(195)161-85(39-66(3)4)130(216)180-113(73(14)188)138(224)175-97(59-183)114(145)200/h15-19,24-27,31-34,52-54,63-73,82-101,111-113,151,183-189H,20-23,28-30,35-51,55-62,140-141H2,1-14H3,(H2,142,190)(H2,143,191)(H2,144,192)(H2,145,200)(H,148,156)(H,149,157)(H,152,201)(H,153,204)(H,154,222)(H,155,203)(H,158,218)(H,159,207)(H,160,193)(H,161,195)(H,162,194)(H,163,196)(H,164,215)(H,165,212)(H,166,208)(H,167,210)(H,168,219)(H,169,213)(H,170,205)(H,171,209)(H,172,220)(H,173,221)(H,174,223)(H,175,224)(H,176,206)(H,177,214)(H,178,211)(H,179,202)(H,180,216)(H,181,217)(H,198,199)(H4,146,147,150)/t70-,71-,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1
  InChIKey: VYHIHGYPAVCHDV-RUKUCZSXSA-N
• Cross-matching ID:
  PubChem CID: 91934075
  TTD ID: D00RWP

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.