General Information of the Compound
| Compound ID |
CP0870071
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040663, 34
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H70ClN17O10
|
||||||||||||||||||
| Molecular Weight |
1092.661
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H70ClN17O10/c1-26(68)61-33(14-7-21-58-48(53)54)42(72)65-36-17-19-40(70)57-20-6-13-32(41(52)71)62-46(76)38(24-28-25-60-31-12-5-3-10-29(28)31)67-43(73)34(15-8-22-59-49(55)56)63-47(77)37(23-27-9-2-4-11-30(27)50)66-45(75)35(64-44(36)74)16-18-39(51)69/h2-5,9-12,25,32-38,60H,6-8,13-24H2,1H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,76)(H,63,77)(H,64,74)(H,65,72)(H,66,75)(H,67,73)(H4,53,54,58)(H4,55,56,59)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XRFUQRXQTHWOJG-IQSCWYJSSA-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
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor