General Information of the Compound
| Compound ID |
CP0867115
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| Compound Name |
1-[2-[2-[2-[2-[4-(6-chloro-2-guanidino-quinazolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[4-(6-chloro-2-guanidino-quinazolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
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| Structure |
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| Formula |
C66H94Cl2N18O16
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| Molecular Weight |
1466.494
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| Canonical SMILES |
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3ccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)cc3)cc2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C66H94Cl2N18O16/c67-49-7-13-55-53(45-49)57(83-61(81-55)85-59(69)70)47-3-9-51(10-4-47)101-43-41-99-39-37-97-35-33-95-27-21-79-65(89)77-19-25-93-31-29-91-23-17-75-63(87)73-15-1-2-16-74-64(88)76-18-24-92-30-32-94-26-20-78-66(90)80-22-28-96-34-36-98-38-40-100-42-44-102-52-11-5-48(6-12-52)58-54-46-50(68)8-14-56(54)82-62(84-58)86-60(71)72/h3-14,45-46H,1-2,15-44H2,(H2,73,75,87)(H2,74,76,88)(H2,77,79,89)(H2,78,80,90)(H4,69,70,81,83,85)(H4,71,72,82,84,86)
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| InChIKey |
UGRBJCZAWITAJR-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3