General Information of the Compound
Compound ID |
CP0873089
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Compound Name |
26-(carboxymethyl)-1-(4-(4-(6-chloro-2-(diaminomethyleneamino)quinazolin-4-yl)phenyl)piperazin-1-yl)-29-(25-(4-(4-(6-chloro-2-(diaminomethyleneamino)quinazolin-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 |
NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC(=O)O)CC3)cc2)c2cc(Cl)ccc2n1
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InChI |
InChI=1S/C78H114Cl2N22O18/c79-59-5-11-65-63(51-59)71(93-75(91-65)95-73(81)82)57-1-7-61(8-2-57)101-25-21-97(22-26-101)29-37-117-45-49-119-47-43-115-35-17-89-77(109)87-15-33-113-41-39-111-31-13-85-67(103)53-99(55-69(105)106)19-20-100(56-70(107)108)54-68(104)86-14-32-112-40-42-114-34-16-88-78(110)90-18-36-116-44-48-120-50-46-118-38-30-98-23-27-102(28-24-98)62-9-3-58(4-10-62)72-64-52-60(80)6-12-66(64)92-76(94-72)96-74(83)84/h1-12,51-52H,13-50,53-56H2,(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 |
CAWRFGLWEYEAGM-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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