General Information of the Compound
| Compound ID |
CP0473394
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[(4-pyridin-3-ylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H66N10O10S2
|
||||||||||||||||||
| Molecular Weight |
1055.294
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)-c2cccnc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H66N10O10S2/c1-30(2)44(52(71)72)62-51(70)43-29-74-73-28-42(60-45(64)31(3)54)50(69)59-39(24-32-10-5-4-6-11-32)48(67)58-40(25-33-14-18-35(19-15-33)36-12-9-23-55-27-36)47(66)56-38(13-7-8-22-53)46(65)57-41(49(68)61-43)26-34-16-20-37(63)21-17-34/h4-6,9-12,14-21,23,27,30-31,38-44,63H,7-8,13,22,24-26,28-29,53-54H2,1-3H3,(H,56,66)(H,57,65)(H,58,67)(H,59,69)(H,60,64)(H,61,68)(H,62,70)(H,71,72)/t31-,38-,39-,40-,41-,42-,43-,44-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PEBDDQPQTVCGOE-XTBCULCOSA-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