General Information of the Compound
| Compound ID |
CP0958976
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| Compound Name |
N1-(2-(2-(2-(2-(4-(4-(6-chloro-2-guanidinoquinazolin-4-yl)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-N19-(2-(2-(2-(2-(4-(4-(6-chloro-2-guanidinoquinazolin-5-yl)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-4,7,10,13,16-pentaoxanonadecane-1,19-diamide
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| Structure |
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| Formula |
C68H96Cl2N16O13
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| Molecular Weight |
1416.521
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| Canonical SMILES |
N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6c(Cl)ccc7nc(NC(=N)N)ncc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-56(49-53)64(80-68(79-59)82-66(73)74)52-3-8-55(9-4-52)86-23-19-84(20-24-86)26-32-94-38-44-98-42-36-92-30-16-76-62(88)14-28-90-34-40-96-46-48-99-47-45-95-39-33-89-27-13-61(87)75-15-29-91-35-41-97-43-37-93-31-25-83-17-21-85(22-18-83)54-6-1-51(2-7-54)63-57-50-77-67(81-65(71)72)78-60(57)12-10-58(63)70/h1-12,49-50H,13-48H2,(H,75,87)(H,76,88)(H4,71,72,77,78,81)(H4,73,74,79,80,82)
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| InChIKey |
ZDRLIPKWQVVDCP-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