General Information of the Compound
| Compound ID |
CP0848168
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-4-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-7-(benzo[d]thiazol-2-ylmethyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H67N11O11S3
|
||||||||||||||||||
| Molecular Weight |
1130.386
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H67N11O11S3/c1-28(2)43(52(74)75)63-50(72)39-27-76-78-53(3,4)44(64-45(67)32(55)24-42(65)66)51(73)61-36(22-29-14-6-5-7-15-29)47(69)59-37(23-30-26-56-33-17-9-8-16-31(30)33)48(70)58-35(19-12-13-21-54)46(68)60-38(49(71)62-39)25-41-57-34-18-10-11-20-40(34)77-41/h5-11,14-18,20,26,28,32,35-39,43-44,56H,12-13,19,21-25,27,54-55H2,1-4H3,(H,58,70)(H,59,69)(H,60,68)(H,61,73)(H,62,71)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t32-,35-,36-,37-,38-,39-,43-,44+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YXCITLWDAKJATA-LSXPWEGASA-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