General Information of the Compound
| Compound ID |
CP0410486
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-15-(4-aminobutyl)-36-[(4-chlorophenyl)methyl]-18-(2-methylpropyl)-3,8,14,17,20,23,28,31,34,37,40,42-dodecaoxo-16-propan-2-yl-21,39-bis(pyridin-3-ylmethyl)-4,7,13,16,19,22,27,30,35,38,41,43-dodecazatricyclo[22.17.2.09,13]tritetracontane-6-carboxamide
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| Structure |
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| Formula |
C64H88ClN17O14
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| Molecular Weight |
1354.966
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H]2CCNC(=O)CNC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3cccnc3)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)N(C(C)C)C1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C64H88ClN17O14/c1-35(2)25-48-63(95)82(36(3)4)51(13-6-7-20-66)64(96)81-24-10-14-50(81)62(94)80-49(55(67)87)33-71-52(84)30-47-61(93)74-42(56(88)75-45(59(91)79-48)28-40-12-9-22-69-32-40)19-23-70-54(86)34-72-53(85)29-46(73-37(5)83)60(92)76-43(26-38-15-17-41(65)18-16-38)57(89)77-44(58(90)78-47)27-39-11-8-21-68-31-39/h8-9,11-12,15-18,21-22,31-32,35-36,42-51H,6-7,10,13-14,19-20,23-30,33-34,66H2,1-5H3,(H2,67,87)(H,70,86)(H,71,84)(H,72,85)(H,73,83)(H,74,93)(H,75,88)(H,76,92)(H,77,89)(H,78,90)(H,79,91)(H,80,94)/t42-,43+,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1
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| InChIKey |
WGJWWCPVPBTSCT-CNDIOWBFSA-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