General Information of the Compound
| Compound ID |
CP0956164
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| Compound Name |
(S)-4-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-7-(4-chlorobenzyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid
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| Structure |
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| Formula |
C52H67ClN10O11S2
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| Molecular Weight |
1107.754
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C52H67ClN10O11S2/c1-28(2)42(51(73)74)62-49(71)40-27-75-76-52(3,4)43(63-44(66)34(55)25-41(64)65)50(72)60-38(22-29-12-6-5-7-13-29)46(68)59-39(24-31-26-56-35-15-9-8-14-33(31)35)48(70)57-36(16-10-11-21-54)45(67)58-37(47(69)61-40)23-30-17-19-32(53)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,56H,10-11,16,21-25,27,54-55H2,1-4H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43+/m0/s1
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| InChIKey |
XDKOBNQAFOYZJU-FLECMKQLSA-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