General Information of the Compound
| Compound ID |
CP0871091
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| Compound Name |
26-(carboxymethyl)-1-(4-(3-(6-chloro-2-guanidinoquinazolin-4-yl)phenyl)piperazin-1-yl)-29-(25-(4-(3-(6-chloro-2-guanidinoquinazolin-4-yl)phenyl)piperazin-1-yl)-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 |
C78H114Cl2N22O18
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| Molecular Weight |
1718.812
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| Canonical SMILES |
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)c5)CC4)CC(=O)O)CC3)c2)c2cc(Cl)ccc2n1
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| InChI |
InChI=1S/C78H114Cl2N22O18/c79-59-7-9-65-63(51-59)71(93-75(91-65)95-73(81)82)57-3-1-5-61(49-57)101-23-19-97(20-24-101)27-35-117-43-47-119-45-41-115-33-15-89-77(109)87-13-31-113-39-37-111-29-11-85-67(103)53-99(55-69(105)106)17-18-100(56-70(107)108)54-68(104)86-12-30-112-38-40-114-32-14-88-78(110)90-16-34-116-42-46-120-48-44-118-36-28-98-21-25-102(26-22-98)62-6-2-4-58(50-62)72-64-52-60(80)8-10-66(64)92-76(94-72)96-74(83)84/h1-10,49-52H,11-48,53-56H2,(H,85,103)(H,86,104)(H,105,106)(H,107,108)(H2,87,89,109)(H2,88,90,110)(H4,81,82,91,93,95)(H4,83,84,92,94,96)
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| InChIKey |
DDZLBQLMAQMADV-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