Details of the Drug

General Information of Drug (ID: DMJA8I4)

Drug Name
CN-2097
Synonyms NMDA receptor 2B modulator (neurological diseases), Ardane Therapeutics; PDZ binding domain-targeting peptidomimetic (neurological diseases), Ardane Therapeutics
Indication
Disease Entry ICD 11 Status REF
Neurological disorder 6B60 Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2376.8
Logarithm of the Partition Coefficient (xlogp) -5.8
Rotatable Bond Count (rotbonds) 82
Hydrogen Bond Donor Count (hbonddonor) 49
Hydrogen Bond Acceptor Count (hbondacc) 55
Chemical Identifiers
Formula
C96H174N44O23S2
IUPAC Name
(2S)-2-[[[(2S,5S,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-3-hydroxypropyl]disulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxyhexylidene]amino]-3,8,12,19-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-1,4,9,13-tetrazacyclononadeca-3,8,12,19-tetraen-5-yl]-hydroxymethylidene]amino]-3-methylbutanoic acid
Canonical SMILES
C[C@H]([C@H]1C(=N[C@@H](CCC(=NCCC(=NCCCC[C@@H](C(=N1)O)N=C([C@H](CCCCN)N=C([C@H](CC2=CC=C(C=C2)O)N=C([C@H](CC(=N)O)N=C([C@H](CCCCN)N=C([C@H](CSSC[C@@H](C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N)O)O)O)O)O)O)O)O)N)N)O)O)O)O)O)O)O)C(=N[C@@H](C(C)C)C(=O)O)O)O)O
InChI
InChI=1S/C96H174N44O23S2/c1-49(2)71(89(162)163)139-85(158)65-31-32-69(144)118-44-33-70(145)117-36-9-6-19-58(84(157)140-72(50(3)141)88(161)136-65)129-77(150)57(18-5-8-35-98)135-86(159)66(45-51-27-29-52(142)30-28-51)137-87(160)67(46-68(101)143)138-83(156)56(17-4-7-34-97)127-74(147)53(99)47-164-165-48-54(100)75(148)128-59(21-11-38-120-91(105)106)78(151)131-61(23-13-40-122-93(109)110)80(153)133-63(25-15-42-124-95(113)114)82(155)134-64(26-16-43-125-96(115)116)81(154)132-62(24-14-41-123-94(111)112)79(152)130-60(22-12-39-121-92(107)108)76(149)126-55(73(102)146)20-10-37-119-90(103)104/h27-30,49-50,53-67,71-72,141-142H,4-26,31-48,97-100H2,1-3H3,(H2,101,143)(H2,102,146)(H,117,145)(H,118,144)(H,126,149)(H,127,147)(H,128,148)(H,129,150)(H,130,152)(H,131,151)(H,132,154)(H,133,153)(H,134,155)(H,135,159)(H,136,161)(H,137,160)(H,138,156)(H,139,158)(H,140,157)(H,162,163)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)/t50-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+,72+/m1/s1
InChIKey
YVHNLJSCOYUIPK-YPBSVZMPSA-N
Cross-matching ID
PubChem CID
132608720
TTD ID
D0HB5V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 457).