General Information of the Compound
| Compound ID |
CP0524191
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-15-(3-carbamimidamidopropyl)-36-[(4-chlorophenyl)methyl]-39-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,34,37,40,42-dodecaoxo-4,7,13,16,19,22,26,29,35,38,41,43-dodecazatricyclo[22.17.2.09,13]tritetracontane-6-carboxamide
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| Structure |
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| Formula |
C69H87ClN18O14
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| Molecular Weight |
1428.02
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CNC(=O)CNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C69H87ClN18O14/c1-36(2)26-48-61(95)80-47(14-8-24-74-69(72)73)68(102)88-25-9-15-55(88)67(101)86-53(59(71)93)33-76-57(91)31-52-65(99)87-54(66(100)83-50(63(97)81-48)29-39-16-19-40-10-4-5-11-41(40)27-39)34-77-58(92)35-78-56(90)23-22-46(79-37(3)89)60(94)82-49(28-38-17-20-43(70)21-18-38)62(96)84-51(64(98)85-52)30-42-32-75-45-13-7-6-12-44(42)45/h4-7,10-13,16-21,27,32,36,46-55,75H,8-9,14-15,22-26,28-31,33-35H2,1-3H3,(H2,71,93)(H,76,91)(H,77,92)(H,78,90)(H,79,89)(H,80,95)(H,81,97)(H,82,94)(H,83,100)(H,84,96)(H,85,98)(H,86,101)(H,87,99)(H4,72,73,74)/t46-,47+,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1
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| InChIKey |
KPGHNCJBFLSFKR-HZHMLCAASA-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