General Information of the Compound
| Compound ID |
CP0531582
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| Compound Name |
(1R,7S,10S,15R,18S,21S,24S,34S)-34-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-18-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-2,8,13,16,19,22,25,32,35-nonaoxo-3,9,12,17,20,23,26,31,36-nonazatricyclo[13.11.10.03,7]hexatriacontane-10-carboxamide
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| Structure |
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| Formula |
C71H89ClN16O13
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| Molecular Weight |
1410.045
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CC(=O)NC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C71H89ClN16O13/c1-39(2)30-51-63(94)81-50-16-8-9-27-76-59(90)36-55(85-65(96)53(33-41-21-25-48(72)26-22-41)84-64(95)52(79-40(3)89)34-42-19-23-44-12-4-6-14-46(44)31-42)68(99)86-56(37-60(91)78-38-57(61(73)92)87-69(100)58-18-11-29-88(58)70(50)101)67(98)80-49(17-10-28-77-71(74)75)62(93)83-54(66(97)82-51)35-43-20-24-45-13-5-7-15-47(45)32-43/h4-7,12-15,19-26,31-32,39,49-58H,8-11,16-18,27-30,33-38H2,1-3H3,(H2,73,92)(H,76,90)(H,78,91)(H,79,89)(H,80,98)(H,81,94)(H,82,97)(H,83,93)(H,84,95)(H,85,96)(H,86,99)(H,87,100)(H4,74,75,77)/t49-,50+,51-,52+,53-,54-,55-,56+,57-,58-/m0/s1
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| InChIKey |
PJIXYKAUWMENNT-JEAYNIINSA-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