General Information of the Compound
| Compound ID |
CP0565470
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(7R,10S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R)-34-(2-amino-2-oxoethyl)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-43-[[(2S)-2-aminopropanoyl]amino]-22-benzyl-31-(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-10,40-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-9,12,15,18,21,24,27,30,33,36,39,42-dodecaoxo-37-propan-2-yl-5,45,50-trithia-8,11,14,17,20,23,26,29,32,35,38,41-dodecazatricyclo[23.23.3.13,47]dopentaconta-1(48),2,47(52)-trien-28-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H111N17O21S4
|
||||||||||||||||||
| Molecular Weight |
1751.112
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H111N17O21S4/c1-38(2)21-50-68(106)93-57(75(113)83-42(8)65(81)103)35-118-32-45-23-46-25-47(24-45)34-120-37-59(77(115)88-52(26-43-13-11-10-12-14-43)70(108)87-53(27-44-15-17-48(96)18-16-44)69(107)85-49(19-20-117-9)67(105)82-31-61(98)84-50)94-73(111)56(30-63(101)102)90-72(110)55(29-62(99)100)89-71(109)54(28-60(80)97)91-78(116)64(40(5)6)95-74(112)51(22-39(3)4)86-76(114)58(36-119-33-46)92-66(104)41(7)79/h10-18,23-25,38-42,49-59,64,96H,19-22,26-37,79H2,1-9H3,(H2,80,97)(H2,81,103)(H,82,105)(H,83,113)(H,84,98)(H,85,107)(H,86,114)(H,87,108)(H,88,115)(H,89,109)(H,90,110)(H,91,116)(H,92,104)(H,93,106)(H,94,111)(H,95,112)(H,99,100)(H,101,102)/t41-,42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTNMJOGCQYZJTG-RWMGKKTHSA-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