General Information of the Compound
| Compound ID |
CP0459225
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| Compound Name |
2-[(R)-1-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-(1H-indol-3-yl)-ethyl]-5-ethyl-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C29H39N5O4S
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| Molecular Weight |
553.729
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| Canonical SMILES |
CCc1sc(nc1C(O)=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1
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| InChI |
InChI=1S/C29H39N5O4S/c1-4-24-25(28(36)37)33-27(39-24)23(16-19-17-30-21-12-8-7-11-20(19)21)31-26(35)22(15-18(2)3)32-29(38)34-13-9-5-6-10-14-34/h7-8,11-12,17-18,22-23,30H,4-6,9-10,13-16H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m0/s1
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| InChIKey |
PAPJDCLJDVFZKU-XZOQPEGZSA-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