General Information of the Compound
| Compound ID |
CP0052149
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-(2-{[4-((9S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenyl]-methyl-amino}-acetylamino)-benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H40N2O5
|
||||||||||||||||||
| Molecular Weight |
592.736
|
||||||||||||||||||
| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CC(=O)Nc1ccc(cc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H40N2O5/c1-4-18-37(44)19-17-32-30-15-9-25-20-28(40)14-16-29(25)34(30)31(21-36(32,37)2)23-7-12-27(13-8-23)39(3)22-33(41)38-26-10-5-24(6-11-26)35(42)43/h5-8,10-13,20,30-32,44H,9,14-17,19,21-22H2,1-3H3,(H,38,41)(H,42,43)/t30-,31+,32-,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SBGTVCVPMUXGLB-JSUOZBLFSA-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