General Information of the Compound
| Compound ID |
CP0373661
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-(3-amino-3-oxopropyl)-13-tert-butyl-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Synonyms |
CHEMBL232501
[Mpa1, D-Tyr(Et)2, Gly(But)3, Gly(But)7]OT
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| Structure |
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| Formula |
C46H73N11O12S2
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| Molecular Weight |
1036.289
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| Canonical SMILES |
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(C)(C)C)cc1
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| InChI |
InChI=1S/C46H73N11O12S2/c1-10-69-26-13-11-25(12-14-26)20-29-41(65)56-36(45(4,5)6)43(67)52-27(15-16-32(47)58)39(63)53-30(21-33(48)59)40(64)55-31(23-71-70-18-17-35(61)51-29)42(66)57-37(46(7,8)9)44(68)54-28(19-24(2)3)38(62)50-22-34(49)60/h11-14,24,27-31,36-37H,10,15-23H2,1-9H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)(H,57,66)/t27-,28-,29-,30-,31-,36+,37+/m0/s1
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| InChIKey |
DUQYFIXOZDQOES-CQRJDLEJSA-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
Clinical Information about the Compound