General Information of the Compound
| Compound ID |
CP0930840
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8952128, 48
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H103FN16O11S
|
||||||||||||||||||
| Molecular Weight |
1503.859
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NCCCS(=O)(=O)C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H103FN16O11S/c1-48(97)70-78(105)94-64(41-51-29-31-55(80)32-30-51)71(98)85-34-14-12-25-61(84-36-17-37-108(106,107)47-52-38-58-57-23-15-27-60-69(57)54(45-88-60)43-68(58)96(2)46-52)72(99)89-63(28-16-35-86-79(82)83)73(100)91-65(39-49-18-5-3-6-19-49)75(102)92-66(40-50-20-7-4-8-21-50)76(103)93-67(42-53-44-87-59-24-10-9-22-56(53)59)77(104)90-62(74(101)95-70)26-11-13-33-81/h3-10,15,18-24,27,29-32,44-45,48,52,58,61-68,70,84,87-88,97H,11-14,16-17,25-26,28,33-43,46-47,81H2,1-2H3,(H,85,98)(H,89,99)(H,90,104)(H,91,100)(H,92,102)(H,93,103)(H,94,105)(H,95,101)(H4,82,83,86)/t48-,52-,58-,61-,62+,63+,64+,65+,66+,67-,68-,70+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LASBLEBPDOHKAM-GUIFLLHJSA-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