General Information of the Compound
| Compound ID |
CP0461847
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-36-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-39-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,30,34,37,40,42-undecaoxo-4,7,13,16,19,22,29,35,38,41,43-undecazatricyclo[22.17.2.09,13]tritetracontane-6-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H90ClN17O13
|
||||||||||||||||||
| Molecular Weight |
1413.049
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H90ClN17O13/c1-38(2)30-51-63(95)81-50(17-10-28-76-70(73)74)69(101)88-29-11-18-57(88)68(100)87-56(60(72)92)37-78-59(91)35-55-67(99)80-48(61(93)84-53(65(97)82-51)33-41-19-22-42-12-4-5-13-43(42)31-41)16-8-9-27-75-58(90)26-25-49(79-39(3)89)62(94)83-52(32-40-20-23-45(71)24-21-40)64(96)85-54(66(98)86-55)34-44-36-77-47-15-7-6-14-46(44)47/h4-7,12-15,19-24,31,36,38,48-57,77H,8-11,16-18,25-30,32-35,37H2,1-3H3,(H2,72,92)(H,75,90)(H,78,91)(H,79,89)(H,80,99)(H,81,95)(H,82,97)(H,83,94)(H,84,93)(H,85,96)(H,86,98)(H,87,100)(H4,73,74,76)/t48-,49-,50+,51-,52+,53-,54-,55-,56-,57-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JAWLINVRESMPRV-WLUZFLQQSA-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