General Information of the Compound
| Compound ID |
CP0702454
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| Compound Name |
Tyr-Ala-hexarelin
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| Structure |
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| Formula |
C59H72N14O9
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| Molecular Weight |
1121.314
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| Canonical SMILES |
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C59H72N14O9/c1-33-43(42-16-8-10-18-46(42)66-33)29-51(73-59(82)50(28-39-31-63-32-65-39)71-53(76)34(2)67-55(78)44(61)25-37-20-22-40(74)23-21-37)56(79)68-35(3)54(77)70-49(27-38-30-64-45-17-9-7-15-41(38)45)58(81)72-48(26-36-13-5-4-6-14-36)57(80)69-47(52(62)75)19-11-12-24-60/h4-10,13-18,20-23,30-32,34-35,44,47-51,64,66,74H,11-12,19,24-29,60-61H2,1-3H3,(H2,62,75)(H,63,65)(H,67,78)(H,68,79)(H,69,80)(H,70,77)(H,71,76)(H,72,81)(H,73,82)/t34-,35-,44-,47-,48-,49-,50-,51+/m0/s1
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| InChIKey |
CVPJXHVUVWUKSE-GUCCOZHTSA-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