General Information of the Compound
| Compound ID |
CP0438810
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| Compound Name |
(1R,7S,10S,15R,18S,21S,24S,34S)-34-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-18-[(4-hydroxyphenyl)methyl]-24-(2-methylpropyl)-2,8,13,16,19,22,25,32,35-nonaoxo-3,9,12,17,20,23,26,31,36-nonazatricyclo[13.11.10.03,7]hexatriacontane-10-carboxamide
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| Structure |
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| Formula |
C67H87ClN16O14
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| Molecular Weight |
1375.984
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CC(=O)NC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C67H87ClN16O14/c1-36(2)28-47-59(91)77-46-12-6-7-25-72-55(87)33-51(81-62(94)50(30-38-16-21-43(68)22-17-38)79-60(92)48(75-37(3)85)32-40-15-20-41-10-4-5-11-42(41)29-40)64(96)82-52(34-56(88)74-35-53(57(69)89)83-65(97)54-14-9-27-84(54)66(46)98)63(95)80-49(31-39-18-23-44(86)24-19-39)61(93)76-45(58(90)78-47)13-8-26-73-67(70)71/h4-5,10-11,15-24,29,36,45-54,86H,6-9,12-14,25-28,30-35H2,1-3H3,(H2,69,89)(H,72,87)(H,74,88)(H,75,85)(H,76,93)(H,77,91)(H,78,90)(H,79,92)(H,80,95)(H,81,94)(H,82,96)(H,83,97)(H4,70,71,73)/t45-,46+,47-,48+,49-,50-,51-,52+,53-,54-/m0/s1
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| InChIKey |
PHHOCAQRFAGLKB-SDHXZMJLSA-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