General Information of the Compound
| Compound ID |
CP0144864
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R,6S,9S,12S,18S,21S,24S,27S,30S,33S,36S)-27,33-bis[(2S)-butan-2-yl]-21,24,30-tris(3-carbamimidamidopropyl)-18-(hydroxymethyl)-36-[(4-hydroxyphenyl)methyl]-6,12-bis(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H114N24O15S
|
||||||||||||||||||
| Molecular Weight |
1647.979
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H114N24O15S/c1-7-41(5)62-73(115)94-52(21-14-28-86-76(81)82)66(108)93-51(20-13-27-85-75(79)80)67(109)98-58(37-102)65(107)90-36-60(104)91-56(32-44-34-88-49-18-11-9-16-47(44)49)70(112)96-54(30-40(3)4)69(111)97-57(33-45-35-89-50-19-12-10-17-48(45)50)71(113)99-59(64(78)106)38-117-39-61(105)92-55(31-43-23-25-46(103)26-24-43)72(114)101-63(42(6)8-2)74(116)95-53(68(110)100-62)22-15-29-87-77(83)84/h9-12,16-19,23-26,34-35,40-42,51-59,62-63,88-89,102-103H,7-8,13-15,20-22,27-33,36-39H2,1-6H3,(H2,78,106)(H,90,107)(H,91,104)(H,92,105)(H,93,108)(H,94,115)(H,95,116)(H,96,112)(H,97,111)(H,98,109)(H,99,113)(H,100,110)(H,101,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t41-,42-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UCTVTYJFSKGOLP-MRBSGALFSA-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