General Information of the Compound
| Compound ID |
CP0910922
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| Compound Name |
[Mpa1, D-Tyr(Et)2, D-Tic7, Aib9]OT
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| Synonyms |
CHEMBL438849
[Mpa1, D-Tyr(Et)2, D-Tic7, Aib9]OT
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| Structure |
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| Formula |
C52H75N11O12S2
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| Molecular Weight |
1110.371
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| Canonical SMILES |
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
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| InChI |
InChI=1S/C52H75N11O12S2/c1-8-29(5)43-49(72)57-34(18-19-40(53)64)44(67)58-37(25-41(54)65)45(68)60-38(27-77-76-21-20-42(66)56-36(46(69)61-43)23-30-14-16-33(17-15-30)75-9-2)50(73)63-26-32-13-11-10-12-31(32)24-39(63)48(71)59-35(22-28(3)4)47(70)62-52(6,7)51(55)74/h10-17,28-29,34-39,43H,8-9,18-27H2,1-7H3,(H2,53,64)(H2,54,65)(H2,55,74)(H,56,66)(H,57,72)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H,62,70)/t29-,34-,35-,36-,37-,38-,39+,43-/m0/s1
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| InChIKey |
OKJBACYELSLYOC-QNDTVFEZSA-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