General Information of the Compound
| Compound ID |
CP0872738
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-(6-chloro-2-guanidino-quinazolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[3-(6-chloro-2-guanidino-quinazolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]amino]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H98Cl2N18O20
|
||||||||||||||||||
| Molecular Weight |
1582.566
|
||||||||||||||||||
| Canonical SMILES |
N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3cccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)c3)CC(=O)O)c2)c2cc(Cl)ccc2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H98Cl2N18O20/c71-51-7-9-57-55(43-51)63(85-67(83-57)87-65(73)74)49-3-1-5-53(41-49)109-39-37-107-35-33-105-31-29-103-23-15-81-69(97)79-13-21-101-27-25-99-19-11-77-59(91)45-89(47-61(93)94)17-18-90(48-62(95)96)46-60(92)78-12-20-100-26-28-102-22-14-80-70(98)82-16-24-104-30-32-106-34-36-108-38-40-110-54-6-2-4-50(42-54)64-56-44-52(72)8-10-58(56)84-68(86-64)88-66(75)76/h1-10,41-44H,11-40,45-48H2,(H,77,91)(H,78,92)(H,93,94)(H,95,96)(H2,79,81,97)(H2,80,82,98)(H4,73,74,83,85,87)(H4,75,76,84,86,88)
Show/Hide
|
||||||||||||||||||
| InChIKey |
FTMSDJCFLMBXJC-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