General Information of the Compound
| Compound ID |
CP0445523
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(8S,14S,17S,20R,23S,26S,29R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-8-benzhydryl-26-benzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-triene-29-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C64H89N15O10S3
|
||||||||||||||||||
| Molecular Weight |
1324.712
|
||||||||||||||||||
| Canonical SMILES |
NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(CSCCC(=O)N[C@@H](C(c3ccccc3)c3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1)c2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C64H89N15O10S3/c65-26-31-88-33-34-89-32-29-70-56(81)51-41-92-40-44-17-10-16-43(36-44)39-91-35-25-53(80)78-55(54(45-18-6-2-7-19-45)46-20-8-3-9-21-46)62(87)79-30-13-24-52(79)61(86)74-48(23-12-28-72-64(68)69)58(83)76-50(38-90)60(85)73-47(22-11-27-71-63(66)67)57(82)75-49(59(84)77-51)37-42-14-4-1-5-15-42/h1-10,14-21,36,47-52,54-55,90H,11-13,22-35,37-41,65H2,(H,70,81)(H,73,85)(H,74,86)(H,75,82)(H,76,83)(H,77,84)(H,78,80)(H4,66,67,71)(H4,68,69,72)/t47-,48-,49-,50-,51-,52-,55-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WWGJHCIBBUJKEK-BYYYLUPESA-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