General Information of the Compound
| Compound ID |
CP0903014
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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-[[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]methoxy]ethoxy]ethyl]urea
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| Structure |
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| Formula |
C69H100Cl2N22O12
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| Molecular Weight |
1500.607
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| Canonical SMILES |
NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCOCCOCCNC(=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/C69H100Cl2N22O12/c70-52-9-11-58-56(47-52)60(86-64(84-58)88-62(72)73)50-5-3-7-54(45-50)92-24-20-90(21-25-92)28-35-103-41-39-100-32-17-80-67(95)79-16-31-99-38-37-98-30-15-78-66(94)76-13-1-2-14-77-69(97)83-49-105-44-43-102-34-19-82-68(96)81-18-33-101-40-42-104-36-29-91-22-26-93(27-23-91)55-8-4-6-51(46-55)61-57-48-53(71)10-12-59(57)85-65(87-61)89-63(74)75/h3-12,45-48H,1-2,13-44,49H2,(H2,76,78,94)(H2,77,83,97)(H2,79,80,95)(H2,81,82,96)(H4,72,73,84,86,88)(H4,74,75,85,87,89)
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| InChIKey |
XKJFFLCMEYTIKK-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