General Information of the Compound
| Compound ID |
CP0428348
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C59H93N23O13
|
||||||||||||||||||
| Molecular Weight |
1332.541
|
||||||||||||||||||
| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)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/C59H93N23O13/c1-33(75-47(86)32-73-46(85)31-74-50(89)41(27-34-18-20-36(83)21-19-34)71-29-35-11-3-2-4-12-35)49(88)80-42-28-45(84)72-30-43(81-52(91)39(15-8-24-69-58(64)65)77-51(90)38(78-53(42)92)14-7-23-68-57(62)63)54(93)79-40(16-9-25-70-59(66)67)56(95)82-26-10-17-44(82)55(94)76-37(48(61)87)13-5-6-22-60/h2-4,11-12,18-21,33,37-44,71,83H,5-10,13-17,22-32,60H2,1H3,(H2,61,87)(H,72,84)(H,73,85)(H,74,89)(H,75,86)(H,76,94)(H,77,90)(H,78,92)(H,79,93)(H,80,88)(H,81,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,37-,38-,39-,40-,41-,42+,43?,44-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KCZWPZBREYCSQW-PRJPWVFISA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor