General Information of the Compound
| Compound ID |
CP0401728
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S,19S)-19-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-16-methyl-7-(2-methylpropyl)-10-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C66H83ClN14O11S2
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| Molecular Weight |
1348.064
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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](C)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
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| InChI |
InChI=1S/C66H83ClN14O11S2/c1-36(2)28-49-59(86)80-54(65(92)81-27-11-17-55(81)64(91)72-37(3)56(68)83)35-94-93-34-53(79-62(89)51(31-40-20-24-47(67)25-21-40)78-60(87)50(74-39(5)82)32-41-18-22-43-12-6-8-14-45(43)29-41)63(90)73-38(4)57(84)75-48(16-10-26-71-66(69)70)58(85)77-52(61(88)76-49)33-42-19-23-44-13-7-9-15-46(44)30-42/h6-9,12-15,18-25,29-30,36-38,48-55H,10-11,16-17,26-28,31-35H2,1-5H3,(H2,68,83)(H,72,91)(H,73,90)(H,74,82)(H,75,84)(H,76,88)(H,77,85)(H,78,87)(H,79,89)(H,80,86)(H4,69,70,71)/t37-,38-,48-,49-,50+,51-,52-,53+,54-,55-/m0/s1
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| InChIKey |
UJTNMWUEDIEUDR-FNYWTNTJSA-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