General Information of the Compound
| Compound ID |
CP0296477
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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}-acetyl)-methyl-amino]-benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H42N2O5
|
||||||||||||||||||
| Molecular Weight |
606.763
|
||||||||||||||||||
| 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)N(C)c1ccc(cc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H42N2O5/c1-5-19-38(45)20-18-33-31-16-10-26-21-29(41)15-17-30(26)35(31)32(22-37(33,38)2)24-6-11-27(12-7-24)39(3)23-34(42)40(4)28-13-8-25(9-14-28)36(43)44/h6-9,11-14,21,31-33,45H,10,15-18,20,22-23H2,1-4H3,(H,43,44)/t31-,32+,33-,37-,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BHQLUEBWHNMTKD-MYYQLPNJSA-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