Details of the Drug

General Information of Drug (ID: DM5DTMQ)

• Drug Name: KSG-LDTKNYKQTSV
• Synonyms: CHEMBL505051; KSG-LDTKNYKQTSV

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1568.7
  Topological Polar Surface Area (xlogp); -13
  Rotatable Bond Count (rotbonds); 55
  Hydrogen Bond Donor Count (hbonddonor); 26
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C67H113N19O24
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)O
  InChI: InChI=1S/C67H113N19O24/c1-32(2)25-42(75-50(94)29-74-56(98)46(30-87)82-55(97)38(71)13-7-10-22-68)60(102)81-45(28-51(95)96)63(105)86-53(34(5)89)65(107)78-40(15-9-12-24-70)58(100)80-44(27-49(73)93)62(104)79-43(26-36-16-18-37(91)19-17-36)61(103)76-39(14-8-11-23-69)57(99)77-41(20-21-48(72)92)59(101)85-54(35(6)90)66(108)83-47(31-88)64(106)84-52(33(3)4)67(109)110/h16-19,32-35,38-47,52-54,87-91H,7-15,20-31,68-71H2,1-6H3,(H2,72,92)(H2,73,93)(H,74,98)(H,75,94)(H,76,103)(H,77,99)(H,78,107)(H,79,104)(H,80,100)(H,81,102)(H,82,97)(H,83,108)(H,84,106)(H,85,101)(H,86,105)(H,95,96)(H,109,110)/t34-,35-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+,53+,54+/m1/s1
  InChIKey: LZIFLRQJFWVNPC-NBGMAUTBSA-N
• Cross-matching ID:
  PubChem CID: 44568938
  TTD ID: D0UJ6V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Presynaptic density protein 95 (DLG4)	TT9PB26	DLG4_HUMAN	Inhibitor	[1]

References

• [1] Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction. J Med Chem. 2008 Oct 23;51(20):6450-9.
• [2] Treatment of stroke with a PSD-95 inhibitor in the gyrencephalic primate brain. Nature. 2012 Feb 29;483(7388):213-7.
• [3] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.