General Information of the Compound
| Compound ID |
CP0380793
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(4S,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-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 |
C52H68N10O12S2
|
||||||||||||||||||
| Molecular Weight |
1089.308
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC1(C)C)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-50(72)43-52(3,4)76-75-27-40(60-44(66)34(54)25-41(64)65)49(71)58-37(22-29-12-6-5-7-13-29)46(68)59-39(24-31-26-55-35-15-9-8-14-33(31)35)47(69)56-36(16-10-11-21-53)45(67)57-38(48(70)62-43)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,66)(H,61,72)(H,62,70)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40+,42-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FZVUYUWWXDKAEF-ZYFPGIHZSA-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