General Information of the Compound
| Compound ID |
CP0880017
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,8S,13S,E)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-5-benzyl-N-((6S,9S,12S,15S)-1,20-diamino-9-sec-butyl-6-((S)-2-((S)-1,6-diamino-1-oxohexan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-12-(3-guanidinopropyl)-1,20-diimino-8,11,14-trioxo-2,7,10,13,19-pentaazaicosan-15-yl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C63H100N22O12
|
||||||||||||||||||
| Molecular Weight |
1357.635
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C63H100N22O12/c1-3-36(2)50(59(96)83-46(22-13-31-75-63(71)72)60(97)85-32-14-23-48(85)58(95)78-41(51(66)88)17-9-10-28-64)84-56(93)45(21-12-30-74-62(69)70)81-55(92)44(20-11-29-73-61(67)68)80-54(91)43-19-8-7-18-42(79-52(89)40(65)33-38-24-26-39(86)27-25-38)53(90)76-35-49(87)77-47(57(94)82-43)34-37-15-5-4-6-16-37/h4-8,15-16,24-27,36,40-48,50,86H,3,9-14,17-23,28-35,64-65H2,1-2H3,(H2,66,88)(H,76,90)(H,77,87)(H,78,95)(H,79,89)(H,80,91)(H,81,92)(H,82,94)(H,83,96)(H,84,93)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/b8-7+/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZCMCHWGSDARFIP-JGBNWTFRSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor