General Information of the Compound
| Compound ID |
CP0431771
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| Compound Name |
Ala-Val-Ala-Glu-lle-Gln-Leu-Nle-His-Gln-Har-Ala-Lys-Trp-Tyr
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| Structure |
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| Formula |
C86H135N25O20
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| Molecular Weight |
1839.181
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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@H](C)NC(=O)[C@@H](NC(=O)[C@H](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](CCCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C86H135N25O20/c1-11-13-21-56(103-81(127)63(37-44(3)4)107-79(125)60(30-33-67(90)114)105-85(131)70(46(7)12-2)111-80(126)61(31-34-68(115)116)101-74(120)49(10)99-84(130)69(45(5)6)110-72(118)47(8)88)76(122)109-65(40-52-42-94-43-97-52)83(129)104-59(29-32-66(89)113)78(124)102-57(24-17-19-36-95-86(92)93)75(121)98-48(9)73(119)100-58(23-16-18-35-87)77(123)108-64(39-51-41-96-55-22-15-14-20-54(51)55)82(128)106-62(71(91)117)38-50-25-27-53(112)28-26-50/h14-15,20,22,25-28,41-49,56-65,69-70,96,112H,11-13,16-19,21,23-24,29-40,87-88H2,1-10H3,(H2,89,113)(H2,90,114)(H2,91,117)(H,94,97)(H,98,121)(H,99,130)(H,100,119)(H,101,120)(H,102,124)(H,103,127)(H,104,129)(H,105,131)(H,106,128)(H,107,125)(H,108,123)(H,109,122)(H,110,118)(H,111,126)(H,115,116)(H4,92,93,95)/t46-,47-,48-,49-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-/m0/s1
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| InChIKey |
UPWWBYZXEMNPPN-AZNRRKNOSA-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
Protein ID: PT06582, Parathyroid hormone/parathyroid hormone-related peptide receptor