General Information of the Compound
| Compound ID |
CP0507230
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-36-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-3,8,14,17,20,23,28,31,34,37,40,42-dodecaoxo-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 |
C61H82ClN19O14
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| Molecular Weight |
1340.899
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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](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C61H82ClN19O14/c1-32(2)22-40-53(88)74-39(10-6-19-69-61(64)65)60(95)81-21-7-11-47(81)59(94)80-46(51(63)86)30-70-48(83)27-45-58(93)73-38(52(87)76-42(55(90)75-40)24-35-8-4-17-66-28-35)16-20-68-50(85)31-71-49(84)26-44(72-33(3)82)57(92)77-41(23-34-12-14-37(62)15-13-34)54(89)78-43(56(91)79-45)25-36-9-5-18-67-29-36/h4-5,8-9,12-15,17-18,28-29,32,38-47H,6-7,10-11,16,19-27,30-31H2,1-3H3,(H2,63,86)(H,68,85)(H,70,83)(H,71,84)(H,72,82)(H,73,93)(H,74,88)(H,75,90)(H,76,87)(H,77,92)(H,78,89)(H,79,91)(H,80,94)(H4,64,65,69)/t38-,39+,40-,41+,42-,43-,44-,45-,46-,47-/m1/s1
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| InChIKey |
NINHJEYHYZIMMD-FKPPXTRFSA-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