General Information of the Compound
| Compound ID |
CP0951171
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxo-propyl)-9-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H61N13O12S2
|
||||||||||||||||||
| Molecular Weight |
1004.163
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H61N13O12S2/c1-21(56)34-39(64)51-26(8-4-12-47-42(45)46)35(60)50-27(10-11-32(44)58)36(61)52-28(14-22-16-48-25-7-3-2-6-24(22)25)40(65)55-13-5-9-31(55)38(63)53-30(41(66)67)20-69-18-23(57)17-68-19-29(37(62)54-34)49-33(59)15-43/h2-3,6-7,16,21,26-31,34,48,56H,4-5,8-15,17-20,43H2,1H3,(H2,44,58)(H,49,59)(H,50,60)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,66,67)(H4,45,46,47)/t21-,26+,27+,28+,29+,30+,31+,34+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XRJJOIGTIMVXTI-HLNWOGFUSA-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 | |||||||||||||||||||
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