General Information of the Compound
| Compound ID |
CP0461476
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-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 |
CHEMBL393021
[Mpa1, D-Tyr(Et)2, Aib7]OT
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| Structure |
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| Formula |
C44H69N11O12S2
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| Molecular Weight |
1008.235
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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@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C44H69N11O12S2/c1-8-24(5)36-42(65)50-27(14-15-32(45)56)38(61)51-30(20-33(46)57)39(62)52-31(41(64)55-44(6,7)43(66)53-28(18-23(3)4)37(60)48-21-34(47)58)22-69-68-17-16-35(59)49-29(40(63)54-36)19-25-10-12-26(13-11-25)67-9-2/h10-13,23-24,27-31,36H,8-9,14-22H2,1-7H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,65)(H,51,61)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t24-,27-,28-,29-,30-,31-,36-/m0/s1
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| InChIKey |
OGLIRWYQKYWIBI-YGTZAJLESA-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