General Information of the Compound
| Compound ID |
CP0438324
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,9S,12S,18S,24S,27S)-9-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,18-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,11,17,21,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontane-9,24-dicarboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C107H164N34O24
|
||||||||||||||||||
| Molecular Weight |
2310.703
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C107H164N34O24/c1-8-56(5)84(108)100(162)131-71-38-40-82(146)124-53-78(96(158)136-76(51-61-26-34-65(144)35-27-61)94(156)128-67(16-10-42-120-104(112)113)89(151)126-58(7)88(150)127-68(17-11-43-121-105(114)115)90(152)133-73(86(110)148)49-59-22-30-63(142)31-23-59)138-98(160)80-20-14-46-140(80)102(164)72(132-101(163)85(109)57(6)9-2)39-41-83(147)125-54-79(139-99(161)81-21-15-47-141(81)103(71)165)97(159)137-77(52-62-28-36-66(145)37-29-62)95(157)130-70(19-13-45-123-107(118)119)92(154)135-75(48-55(3)4)93(155)129-69(18-12-44-122-106(116)117)91(153)134-74(87(111)149)50-60-24-32-64(143)33-25-60/h22-37,55-58,67-81,84-85,142-145H,8-21,38-54,108-109H2,1-7H3,(H2,110,148)(H2,111,149)(H,124,146)(H,125,147)(H,126,151)(H,127,150)(H,128,156)(H,129,155)(H,130,157)(H,131,162)(H,132,163)(H,133,152)(H,134,153)(H,135,154)(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t56-,57-,58-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FGJOIWGKNAXKRB-OVNZZODJSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01909, Neuropeptide Y receptor type 4