General Information of the Compound
| Compound ID |
CP0394373
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-6,9,12,15,18-pentaoxo-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 |
C49H63IN10O10S2
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| Molecular Weight |
1143.141
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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(I)cc2)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/C49H63IN10O10S2/c1-26(2)41(49(69)70)60-48(68)40-25-72-71-24-39(58-42(62)27(3)52)47(67)56-36(20-28-11-15-31(50)16-12-28)44(64)57-38(22-30-23-53-34-9-5-4-8-33(30)34)46(66)54-35(10-6-7-19-51)43(63)55-37(45(65)59-40)21-29-13-17-32(61)18-14-29/h4-5,8-9,11-18,23,26-27,35-41,53,61H,6-7,10,19-22,24-25,51-52H2,1-3H3,(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,62)(H,59,65)(H,60,68)(H,69,70)/t27-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
SRGFSIFPQIEAHY-VPLANADCSA-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