General Information of the Compound
| Compound ID |
CP0398972
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| Compound Name |
Aib-Val-Aib-Glu-lle-Gln-Leu-Nle-His-Gln-Arg-Ala-Lys-Tyr
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| Structure |
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| Formula |
C76H127N23O19
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| Molecular Weight |
1666.994
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C76H127N23O19/c1-13-15-19-46(90-68(113)53(34-39(3)4)94-66(111)50(27-30-56(79)102)92-70(115)59(41(7)14-2)97-67(112)51(28-31-57(103)104)96-73(118)76(11,12)99-71(116)58(40(5)6)98-72(117)75(9,10)83)64(109)95-54(36-44-37-84-38-86-44)69(114)91-49(26-29-55(78)101)65(110)89-48(21-18-33-85-74(81)82)62(107)87-42(8)61(106)88-47(20-16-17-32-77)63(108)93-52(60(80)105)35-43-22-24-45(100)25-23-43/h22-25,37-42,46-54,58-59,100H,13-21,26-36,77,83H2,1-12H3,(H2,78,101)(H2,79,102)(H2,80,105)(H,84,86)(H,87,107)(H,88,106)(H,89,110)(H,90,113)(H,91,114)(H,92,115)(H,93,108)(H,94,111)(H,95,109)(H,96,118)(H,97,112)(H,98,117)(H,99,116)(H,103,104)(H4,81,82,85)/t41-,42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1
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| InChIKey |
PNJXWIJKATVXEY-FAQCDESUSA-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
Protein ID: PT02986, Parathyroid hormone/parathyroid hormone-related peptide receptor
Cell-based Assay
Protein ID: PT06582, Parathyroid hormone/parathyroid hormone-related peptide receptor