General Information of the Compound
| Compound ID |
CP0417825
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H69ClN10O10S2
|
||||||||||||||||||
| Molecular Weight |
1141.815
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H69ClN10O10S2/c1-31(2)46(55(76)77)66-53(74)45-30-78-79-56(3,4)47(67-48(69)39(59)25-33-16-20-36(57)21-17-33)54(75)64-43(26-32-11-6-5-7-12-32)50(71)63-44(28-35-29-60-40-14-9-8-13-38(35)40)52(73)61-41(15-10-24-58)49(70)62-42(51(72)65-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,60,68H,10,15,24-28,30,58-59H2,1-4H3,(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LOAJDYBYHAIVSP-UVTBRFMXSA-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