General Information of the Compound
| Compound ID |
CP0536006
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(5S,8S,11R,16R,19S)-11-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-benzyl-2-[4-(dimethylamino)butyl]-19-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-1,1,4,7,10,18-hexaoxo-1lambda6,13,14-trithia-2,3,6,9,17,20-hexazacycloicosane-16-carbonyl]amino]-3-methylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H67N11O13S3
|
||||||||||||||||||
| Molecular Weight |
1126.351
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[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)NN(CCCCN(C)C)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H67N11O13S3/c1-29(2)43(50(71)72)57-48(69)41-28-76-75-27-40(55-44(65)35(51)25-42(63)64)47(68)53-37(22-30-12-6-5-7-13-30)45(66)54-38(24-32-26-52-36-15-9-8-14-34(32)36)49(70)58-61(21-11-10-20-60(3)4)77(73,74)59-39(46(67)56-41)23-31-16-18-33(62)19-17-31/h5-9,12-19,26,29,35,37-41,43,52,59,62H,10-11,20-25,27-28,51H2,1-4H3,(H,53,68)(H,54,66)(H,55,65)(H,56,67)(H,57,69)(H,58,70)(H,63,64)(H,71,72)/t35-,37-,38-,39-,40-,41-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YGJGQHVSIZPCAX-ZVYXGVGTSA-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