General Information of the Compound
| Compound ID |
CP0495970
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| Compound Name |
N,N'-bis[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]hexadecanediamide
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| Structure |
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| Formula |
C88H120N18O14
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| Molecular Weight |
1654.04
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CCCCCCCCCCCCCCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C88H120N18O14/c1-105-73(83(117)101-67(27-19-47-95-87(89)90)81(115)103-69(53-59-33-39-61-23-15-17-25-63(61)49-59)79(113)97-55-77(111)99-71(85(105)119)51-57-35-41-65(107)42-36-57)29-21-45-93-75(109)31-13-11-9-7-5-3-4-6-8-10-12-14-32-76(110)94-46-22-30-74-84(118)102-68(28-20-48-96-88(91)92)82(116)104-70(54-60-34-40-62-24-16-18-26-64(62)50-60)80(114)98-56-78(112)100-72(86(120)106(74)2)52-58-37-43-66(108)44-38-58/h15-18,23-26,33-44,49-50,67-74,107-108H,3-14,19-22,27-32,45-48,51-56H2,1-2H3,(H,93,109)(H,94,110)(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H,101,117)(H,102,118)(H,103,115)(H,104,116)(H4,89,90,95)(H4,91,92,96)/t67-,68-,69-,70-,71+,72+,73+,74+/m0/s1
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| InChIKey |
FIFLSMXTMRGAMF-FRLRHDOFSA-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