General Information of the Compound
| Compound ID |
CP0443524
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-thiazolidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H70N8O8S2
|
||||||||||||||||||
| Molecular Weight |
999.314
|
||||||||||||||||||
| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H70N8O8S2/c1-31(53-9)45(61)57-43(51(3,4)5)49(65)59-29-69-27-37(59)47(63)55-41-35-21-15-13-19-33(35)25-39(41)67-23-17-11-12-18-24-68-40-26-34-20-14-16-22-36(34)42(40)56-48(64)38-28-70-30-60(38)50(66)44(52(6,7)8)58-46(62)32(2)54-10/h13-16,19-22,31-32,37-44,53-54H,23-30H2,1-10H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t31-,32-,37-,38-,39+,40+,41-,42-,43+,44+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YFOHWHMKGJZSID-PUGYGLGLSA-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