General Information of the Compound
| Compound ID |
CP0952950
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,15S,18S,21R,24S,27S,30S,33S,36R,39R)-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-dodecaazahentetracontan-41-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C85H119N21O23S2
|
||||||||||||||||||
| Molecular Weight |
1867.145
|
||||||||||||||||||
| 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](CC(=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/C85H119N21O23S2/c1-42(107)67(103-72(118)54(27-29-62(87)110)96-80(126)68(84(6,7)130)105-77(123)61(40-66(114)115)94-44(3)109)79(125)100-59(37-49-41-93-52-19-13-12-18-51(49)52)75(121)95-55(28-30-63(88)111)73(119)104-69(85(8,9)131)81(127)101-57(35-45-22-25-50(26-23-45)129-33-31-86)74(120)98-58(36-46-21-24-47-16-10-11-17-48(47)34-46)78(124)106-83(4,5)82(128)102-53(20-14-15-32-92-43(2)108)71(117)99-60(39-65(90)113)76(122)97-56(70(91)116)38-64(89)112/h10-13,16-19,21-26,34,41-42,53-61,67-69,93,107,130-131H,14-15,20,27-33,35-40,86H2,1-9H3,(H2,87,110)(H2,88,111)(H2,89,112)(H2,90,113)(H2,91,116)(H,92,108)(H,94,109)(H,95,121)(H,96,126)(H,97,122)(H,98,120)(H,99,117)(H,100,125)(H,101,127)(H,102,128)(H,103,118)(H,104,119)(H,105,123)(H,106,124)(H,114,115)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,61-,67+,68-,69-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KNQUUGRHPBMBCO-XAEVBATFSA-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