General Information of the Compound
| Compound ID |
CP0913562
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| Compound Name |
N1,N19-bis(2-(2-(2-(2-(4-(4-(6-chloro-2-guanidinoquinazolin-4-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(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-57(49-53)63(79-67(77-59)81-65(71)72)51-1-7-55(8-2-51)85-21-17-83(18-22-85)25-31-93-37-43-97-41-35-91-29-15-75-61(87)13-27-89-33-39-95-45-47-99-48-46-96-40-34-90-28-14-62(88)76-16-30-92-36-42-98-44-38-94-32-26-84-19-23-86(24-20-84)56-9-3-52(4-10-56)64-58-50-54(70)6-12-60(58)78-68(80-64)82-66(73)74/h1-12,49-50H,13-48H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
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| InChIKey |
VKGQJXGXOKTUGD-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