General Information of the Compound
| Compound ID |
CP0393929
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-aminopropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-[(4-phenylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C55H68N10O10S2
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| Molecular Weight |
1093.343
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C55H68N10O10S2/c1-31(2)47(55(74)75)65-54(73)46-30-77-76-29-45(63-48(67)32(3)57)53(72)61-42(25-33-16-20-36(21-17-33)35-11-5-4-6-12-35)50(69)62-44(27-37-28-58-40-14-8-7-13-39(37)40)52(71)59-41(15-9-10-24-56)49(68)60-43(51(70)64-46)26-34-18-22-38(66)23-19-34/h4-8,11-14,16-23,28,31-32,41-47,58,66H,9-10,15,24-27,29-30,56-57H2,1-3H3,(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,67)(H,64,70)(H,65,73)(H,74,75)/t32-,41+,42+,43+,44+,45+,46+,47+/m1/s1
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| InChIKey |
WCEAINQCXPGEMW-ZMTHPLQNSA-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