General Information of the Compound
| Compound ID |
CP0875557
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| Compound Name |
1-[2-[2-[2-[4-[3-(6-chloro-2-guanidino-quinazolin-4-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-(6-chloro-2-guanidino-quinazolin-4-yl)phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
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| Structure |
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| Formula |
C70H102Cl2N22O12
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| Molecular Weight |
1514.634
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| Canonical SMILES |
NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C70H102Cl2N22O12/c71-53-9-11-59-57(49-53)61(87-65(85-59)89-63(73)74)51-5-3-7-55(47-51)93-25-21-91(22-26-93)29-37-105-45-43-103-35-19-83-69(97)81-17-33-101-41-39-99-31-15-79-67(95)77-13-1-2-14-78-68(96)80-16-32-100-40-42-102-34-18-82-70(98)84-20-36-104-44-46-106-38-30-92-23-27-94(28-24-92)56-8-4-6-52(48-56)62-58-50-54(72)10-12-60(58)86-66(88-62)90-64(75)76/h3-12,47-50H,1-2,13-46H2,(H2,77,79,95)(H2,78,80,96)(H2,81,83,97)(H2,82,84,98)(H4,73,74,85,87,89)(H4,75,76,86,88,90)
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| InChIKey |
RDFNWWCDBGKOFD-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