General Information of the Compound
| Compound ID |
CP0448544
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(3S,6R,9R,17S)-17-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-9-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C57H83ClN16O14
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| Molecular Weight |
1251.842
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C57H83ClN16O14/c1-6-36(66-32(5)75)48(80)70-40(25-33-16-18-35(58)19-17-33)51(83)71-41(26-34-12-9-20-62-29-34)52(84)73-43(28-46(77)78)54(86)72-42-27-45(76)63-21-8-7-13-38(56(88)74-23-11-15-44(74)55(87)65-31(4)47(59)79)68-50(82)39(24-30(2)3)69-49(81)37(67-53(42)85)14-10-22-64-57(60)61/h9,12,16-20,29-31,36-44H,6-8,10-11,13-15,21-28H2,1-5H3,(H2,59,79)(H,63,76)(H,65,87)(H,66,75)(H,67,85)(H,68,82)(H,69,81)(H,70,80)(H,71,83)(H,72,86)(H,73,84)(H,77,78)(H4,60,61,64)/t31-,36-,37+,38-,39-,40-,41-,42+,43-,44+/m0/s1
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| InChIKey |
ARXCGKHHJCJYBQ-DSKCGGKLSA-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