General Information of the Compound
| Compound ID |
CP0408101
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,4aS,10aR)-1,4a-dimethyl-N-[(2S)-1-(3-methylanilino)-1-oxo-3-phenylpropan-2-yl]-6-[[(2S)-1-(3-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H60N4O5S
|
||||||||||||||||||
| Molecular Weight |
853.142
|
||||||||||||||||||
| Canonical SMILES |
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H60N4O5S/c1-34(2)42-32-39-24-25-47-51(5,26-15-27-52(47,6)50(59)55-44(30-37-18-9-7-10-19-37)48(57)53-40-22-13-16-35(3)28-40)43(39)33-46(42)62(60,61)56-45(31-38-20-11-8-12-21-38)49(58)54-41-23-14-17-36(4)29-41/h7-14,16-23,28-29,32-34,44-45,47,56H,15,24-27,30-31H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45-,47+,51+,52+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MQAGCLXEIBRDCG-ULBMYSQZSA-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