General Information of the Compound
| Compound ID |
CP0914428
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| Compound Name |
26-(carboxymethyl)-1-(4-(6-chloro-2-guanidinoquinazolin-4-yl)phenoxy)-29-(25-(4-(6-chloro-2-guanidinoquinazolin-4-yl)phenoxy)-2,13-dioxo-6,9,17,20,23-pentaoxa-3,12,14-triazapentacosyl)-13,24-dioxo-3,6,9,17,20-pentaoxa-12,14,23,26,29-pentaazahentriacontan-31-oic acid
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| Structure |
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| Formula |
C70H98Cl2N18O20
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| Molecular Weight |
1582.566
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| Canonical SMILES |
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3ccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)cc3)CC(=O)O)cc2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C70H98Cl2N18O20/c71-51-5-11-57-55(43-51)63(85-67(83-57)87-65(73)74)49-1-7-53(8-2-49)109-41-39-107-37-35-105-33-31-103-25-17-81-69(97)79-15-23-101-29-27-99-21-13-77-59(91)45-89(47-61(93)94)19-20-90(48-62(95)96)46-60(92)78-14-22-100-28-30-102-24-16-80-70(98)82-18-26-104-32-34-106-36-38-108-40-42-110-54-9-3-50(4-10-54)64-56-44-52(72)6-12-58(56)84-68(86-64)88-66(75)76/h1-12,43-44H,13-42,45-48H2,(H,77,91)(H,78,92)(H,93,94)(H,95,96)(H2,79,81,97)(H2,80,82,98)(H4,73,74,83,85,87)(H4,75,76,84,86,88)
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| InChIKey |
KVPMSQPTKKSWOD-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