Details of the Drug

General Information of Drug (ID: DMN4KJI)

• Drug Name: Conantokin-R

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3057.4
  Logarithm of the Partition Coefficient (xlogp); -18
  Rotatable Bond Count (rotbonds); 104
  Hydrogen Bond Donor Count (hbonddonor); 46
  Hydrogen Bond Acceptor Count (hbondacc); 56
• Chemical Identifiers:
  Formula: C126H202N34O48S3
  IUPAC Name: 2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4,4-dicarboxybutanoyl]amino]-4,4-dicarboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4,4-dicarboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-6-carbamimidamidohexyl]propanedioic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)C(CC(C(=O)O)C(=O)O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN
  InChI: InChI=1S/C126H202N34O48S3/c1-15-57(8)93(115(189)141-62(13)96(170)145-71(24-16-19-36-127)100(174)136-51-89(165)143-83(52-209)111(185)147-73(26-18-21-38-129)104(178)157-92(56(6)7)114(188)154-80(48-86(131)162)108(182)156-84(53-210)112(186)155-82(43-63-29-31-64(161)32-30-63)116(190)160-40-23-28-85(160)125(207)208)159-110(184)81(49-87(132)163)150-99(173)65(44-66(117(191)192)118(193)194)70(27-22-39-135-126(133)134)144-95(169)60(11)139-105(179)76(42-54(2)3)151-106(180)77(45-67(119(195)196)120(197)198)149-98(172)59(10)137-94(168)58(9)138-101(175)75(35-41-211-14)148-102(176)72(25-17-20-37-128)146-97(171)61(12)140-113(187)91(55(4)5)158-109(183)79(47-69(123(203)204)124(205)206)153-107(181)78(46-68(121(199)200)122(201)202)152-103(177)74(33-34-90(166)167)142-88(164)50-130/h29-32,54-62,65-85,91-93,161,209-210H,15-28,33-53,127-130H2,1-14H3,(H2,131,162)(H2,132,163)(H,136,174)(H,137,168)(H,138,175)(H,139,179)(H,140,187)(H,141,189)(H,142,164)(H,143,165)(H,144,169)(H,145,170)(H,146,171)(H,147,185)(H,148,176)(H,149,172)(H,150,173)(H,151,180)(H,152,177)(H,153,181)(H,154,188)(H,155,186)(H,156,182)(H,157,178)(H,158,183)(H,159,184)(H,166,167)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,133,134,135)/t57-,58-,59-,60-,61-,62-,65?,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,91-,92-,93-/m0/s1
  InChIKey: XIRRXDGMZVHVEG-AZOPZXLDSA-N
• Cross-matching ID:
  PubChem CID: 44560113
  TTD ID: D0Z2EV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Inhibitor	[1]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	DTT	GRIN2B	7.51E-01	-0.06	-0.32
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	DTT	GRIN2A	8.43E-01	-0.37	-0.45

References

• [1] Novel conantokins from Conus parius venom are specific antagonists of N-methyl-D-aspartate receptors. J Biol Chem. 2007 Dec 21;282(51):36905-13.