General Information of the Compound
| Compound ID |
CP0878716
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,15S,18S,21R,24S,27S,30S,33S,36R,39S)-27-((1H-indol-3-yl)methyl)-39-acetamido-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-24,33-bis(3-amino-3-oxopropyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-30-((R)-1-hydroxyethyl)-21,36-bis(2-mercaptopropan-2-yl)-12,12-dimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazadotetracontan-42-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C86H121N21O23S2
|
||||||||||||||||||
| Molecular Weight |
1881.172
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C86H121N21O23S2/c1-43(108)68(104-73(119)56(27-30-63(88)111)97-81(127)69(85(6,7)131)105-74(120)55(95-45(3)110)29-32-67(115)116)80(126)101-61(39-50-42-94-53-19-13-12-18-52(50)53)77(123)96-57(28-31-64(89)112)75(121)106-70(86(8,9)132)82(128)102-59(37-46-22-25-51(26-23-46)130-35-33-87)76(122)99-60(38-47-21-24-48-16-10-11-17-49(48)36-47)79(125)107-84(4,5)83(129)103-54(20-14-15-34-93-44(2)109)72(118)100-62(41-66(91)114)78(124)98-58(71(92)117)40-65(90)113/h10-13,16-19,21-26,36,42-43,54-62,68-70,94,108,131-132H,14-15,20,27-35,37-41,87H2,1-9H3,(H2,88,111)(H2,89,112)(H2,90,113)(H2,91,114)(H2,92,117)(H,93,109)(H,95,110)(H,96,123)(H,97,127)(H,98,124)(H,99,122)(H,100,118)(H,101,126)(H,102,128)(H,103,129)(H,104,119)(H,105,120)(H,106,121)(H,107,125)(H,115,116)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,68+,69-,70-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MYKHLVYPTQTCMH-ZXVBMVCFSA-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