General Information of the Compound
| Compound ID |
CP0943562
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S)-11-((1H-indol-3-yl)methyl)-1-amino-8-(4-aminobutyl)-5-(4-hydroxy-3-nitrobenzyl)-2-(mercaptomethyl)-15-(naphthalen-2-yl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazapentadecan-14-yl)-2-aminosuccinamide
Show/Hide
|
||||||||||||||||||
| Formula |
C46H55N11O10S
|
||||||||||||||||||
| Molecular Weight |
954.08
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H55N11O10S/c47-16-6-5-11-33(43(62)54-35(45(64)56-37(24-68)41(50)60)19-26-13-15-39(58)38(20-26)57(66)67)52-46(65)36(21-29-23-51-32-10-4-3-9-30(29)32)55-44(63)34(53-42(61)31(48)22-40(49)59)18-25-12-14-27-7-1-2-8-28(27)17-25/h1-4,7-10,12-15,17,20,23,31,33-37,51,58,68H,5-6,11,16,18-19,21-22,24,47-48H2,(H2,49,59)(H2,50,60)(H,52,65)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t31-,33-,34?,35-,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LDKHHNIBEVCHFM-AAZCXRPTSA-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 | |||||||||||||||||||
| 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