General Information of the Compound
| Compound ID |
CP0956162
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| Compound Name |
(S)-4-((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(3-aminopropyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-20,20-dimethyl-7-(naphthalen-1-ylmethyl)-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 |
C55H68N10O11S2
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| Molecular Weight |
1109.342
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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](CCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C55H68N10O11S2/c1-30(2)45(54(75)76)64-52(73)43-29-77-78-55(3,4)46(65-47(68)37(57)27-44(66)67)53(74)62-40(24-31-14-6-5-7-15-31)49(70)61-42(26-34-28-58-38-21-11-10-20-36(34)38)50(71)59-39(22-13-23-56)48(69)60-41(51(72)63-43)25-33-18-12-17-32-16-8-9-19-35(32)33/h5-12,14-21,28,30,37,39-43,45-46,58H,13,22-27,29,56-57H2,1-4H3,(H,59,71)(H,60,69)(H,61,70)(H,62,74)(H,63,72)(H,64,73)(H,65,68)(H,66,67)(H,75,76)/t37-,39-,40-,41-,42+,43-,45-,46+/m0/s1
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| InChIKey |
XTVYXWUEJZQMFI-FOIRLTBOSA-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