General Information of the Compound
| Compound ID |
CP0911853
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2'-(methylazanediyl)bis(N-(22-(4-(4-(6-chloro-2-(diaminomethyleneamino)quinazolin-4-yl)phenyl)piperazin-1-yl)-10-oxo-3,6,14,17,20-pentaoxa-9,11-diazadocosyl)acetamide)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C73H107Cl2N21O14
|
||||||||||||||||||
| Molecular Weight |
1573.698
|
||||||||||||||||||
| Canonical SMILES |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H107Cl2N21O14/c1-92(52-64(97)80-14-30-101-38-40-103-32-16-82-72(99)84-18-34-105-42-46-109-48-44-107-36-28-93-20-24-95(25-21-93)58-8-2-54(3-9-58)66-60-50-56(74)6-12-62(60)86-70(88-66)90-68(76)77)53-65(98)81-15-31-102-39-41-104-33-17-83-73(100)85-19-35-106-43-47-110-49-45-108-37-29-94-22-26-96(27-23-94)59-10-4-55(5-11-59)67-61-51-57(75)7-13-63(61)87-71(89-67)91-69(78)79/h2-13,50-51H,14-49,52-53H2,1H3,(H,80,97)(H,81,98)(H2,82,84,99)(H2,83,85,100)(H4,76,77,86,88,90)(H4,78,79,87,89,91)
Show/Hide
|
||||||||||||||||||
| InChIKey |
SFNOBXIQGHOODI-UHFFFAOYSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3