Details of the Drug

General Information of Drug (ID: DMDU6F4)

• Drug Name: LTERHKILHRLLQEGSPSD

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2229.5
  Logarithm of the Partition Coefficient (xlogp); -12.2
  Rotatable Bond Count (rotbonds); 76
  Hydrogen Bond Donor Count (hbonddonor); 33
  Hydrogen Bond Acceptor Count (hbondacc); 36
• Chemical Identifiers:
  Formula: C96H161N31O30
  IUPAC Name: (2S)-2-[[(2S)-2-[[1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N
  InChI: InChI=1S/C96H161N31O30/c1-12-50(10)75(125-83(145)55(18-13-14-28-97)113-87(149)64(36-52-39-104-44-109-52)120-80(142)56(19-15-29-106-95(100)101)112-82(144)60(24-27-73(135)136)117-92(154)76(51(11)130)126-77(139)54(98)32-46(2)3)91(153)122-63(35-49(8)9)86(148)121-65(37-53-40-105-45-110-53)88(150)114-57(20-16-30-107-96(102)103)79(141)118-62(34-48(6)7)85(147)119-61(33-47(4)5)84(146)116-59(22-25-70(99)131)81(143)115-58(23-26-72(133)134)78(140)108-41-71(132)111-68(43-129)93(155)127-31-17-21-69(127)90(152)124-67(42-128)89(151)123-66(94(156)157)38-74(137)138/h39-40,44-51,54-69,75-76,128-130H,12-38,41-43,97-98H2,1-11H3,(H2,99,131)(H,104,109)(H,105,110)(H,108,140)(H,111,132)(H,112,144)(H,113,149)(H,114,150)(H,115,143)(H,116,146)(H,117,154)(H,118,141)(H,119,147)(H,120,142)(H,121,148)(H,122,153)(H,123,151)(H,124,152)(H,125,145)(H,126,139)(H,133,134)(H,135,136)(H,137,138)(H,156,157)(H4,100,101,106)(H4,102,103,107)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,75-,76-/m0/s1
  InChIKey: QPHCCOQIWMPOQX-KTGODZLYSA-N
• Cross-matching ID:
  PubChem CID: 91935928
  TTD ID: D04PEM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]

References

• [1] Bicyclo[2.2.2]octanes: close structural mimics of the nuclear receptor-binding motif of steroid receptor coactivators. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4118-22.