Details of the Drug

General Information of Drug (ID: DMB3567)

• Drug Name: WTLNSAGYLLGPHAVGNHPSFSDKNGLTS-CONH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3100.4
  Logarithm of the Partition Coefficient (xlogp); -15.7
  Rotatable Bond Count (rotbonds); 97
  Hydrogen Bond Donor Count (hbonddonor); 46
  Hydrogen Bond Acceptor Count (hbondacc); 47
• Chemical Identifiers:
  Formula: C137H207N41O42
  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-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-[[(1S)-1-carboxy-2-hydroxyethyl]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)O)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)N)O
  InChI: InChI=1S/C137H207N41O42/c1-64(2)38-84(162-120(203)86(40-66(5)6)163-122(205)88(43-74-31-33-78(185)34-32-74)158-104(189)54-149-112(195)69(11)155-129(212)96(58-179)172-126(209)94(49-103(142)188)167-121(204)87(41-67(7)8)170-134(217)110(71(13)183)176-114(197)80(139)44-75-51-148-81-27-19-18-26-79(75)81)115(198)152-57-107(192)178-37-23-30-100(178)132(215)169-90(45-76-52-145-62-153-76)119(202)156-70(12)113(196)175-109(68(9)10)133(216)151-56-106(191)159-93(48-102(141)187)125(208)165-91(46-77-53-146-63-154-77)124(207)161-83(29-22-36-147-137(143)144)118(201)171-97(59-180)130(213)164-89(42-73-24-16-15-17-25-73)123(206)173-98(60-181)131(214)168-95(50-108(193)194)127(210)160-82(28-20-21-35-138)117(200)166-92(47-101(140)186)116(199)150-55-105(190)157-85(39-65(3)4)128(211)177-111(72(14)184)135(218)174-99(61-182)136(219)220/h15-19,24-27,31-34,51-53,62-72,80,82-100,109-111,148,179-185H,20-23,28-30,35-50,54-61,138-139H2,1-14H3,(H2,140,186)(H2,141,187)(H2,142,188)(H,145,153)(H,146,154)(H,149,195)(H,150,199)(H,151,216)(H,152,198)(H,155,212)(H,156,202)(H,157,190)(H,158,189)(H,159,191)(H,160,210)(H,161,207)(H,162,203)(H,163,205)(H,164,213)(H,165,208)(H,166,200)(H,167,204)(H,168,214)(H,169,215)(H,170,217)(H,171,201)(H,172,209)(H,173,206)(H,174,218)(H,175,196)(H,176,197)(H,177,211)(H,193,194)(H,219,220)(H4,143,144,147)/t69-,70-,71+,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,109-,110-,111-/m0/s1
  InChIKey: UTHJXLJHUIVFLB-TYEKMZLMSA-N
• Cross-matching ID:
  PubChem CID: 91934076
  TTD ID: D0T6CU

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.