General Information of the Compound
| Compound ID |
CP0397486
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| Compound Name |
3-[(3R,6S,9R,12S,15S,21S,24S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-21-carbamoyl-9-[3-(diaminomethylideneamino)propyl]-6-(2-methylpropyl)-2,5,8,11,14,17,23-heptaoxo-1,4,7,10,13,18,22-heptazabicyclo[22.3.0]heptacosan-12-yl]propanoic acid
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| Structure |
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| Formula |
C62H90FN17O14
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| Molecular Weight |
1316.505
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C62H90FN17O14/c1-5-39(71-34(4)81)53(86)77-46(29-35-17-19-37(63)20-18-35)57(90)78-47(30-36-32-70-40-13-7-6-12-38(36)40)58(91)79-48-31-50(82)68-26-23-41(52(65)85)72-60(93)49-16-11-27-80(49)61(94)44(14-8-9-24-64)75-56(89)45(28-33(2)3)76-54(87)42(15-10-25-69-62(66)67)73-55(88)43(74-59(48)92)21-22-51(83)84/h6-7,12-13,17-20,32-33,39,41-49,70H,5,8-11,14-16,21-31,64H2,1-4H3,(H2,65,85)(H,68,82)(H,71,81)(H,72,93)(H,73,88)(H,74,92)(H,75,89)(H,76,87)(H,77,86)(H,78,90)(H,79,91)(H,83,84)(H4,66,67,69)/t39-,41-,42+,43-,44+,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
VSASRQKNSLFLKY-GPUDSSAWSA-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