General Information of the Compound
| Compound ID |
CP0503457
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| Compound Name |
(CH3)CCO-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
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| Synonyms |
(CH3)CCO-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
CHEMBL440986
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| Structure |
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| Formula |
C49H72N14O9S
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| Molecular Weight |
1033.271
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C49H72N14O9S/c1-26(2)16-35(44(68)59-34(41(50)65)14-15-73-9)60-45(69)37(18-30-21-51-24-55-30)58-39(64)23-54-47(71)40(27(3)4)63-42(66)28(5)57-43(67)36(17-29-20-53-33-13-11-10-12-32(29)33)61-46(70)38(19-31-22-52-25-56-31)62-48(72)49(6,7)8/h10-13,20-22,24-28,34-38,40,53H,14-19,23H2,1-9H3,(H2,50,65)(H,51,55)(H,52,56)(H,54,71)(H,57,67)(H,58,64)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,66)/t28-,34-,35-,36-,37-,38-,40-/m0/s1
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| InChIKey |
PKBMJVZFJGPSPI-MEIFHOCSSA-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