General Information of the Compound
| Compound ID |
CP0431898
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| Compound Name |
Ala-Val-Ala-Glu-lle-Gln-Leu-Nle-His-Gln-Har-Ala-Lys-Tyr
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| Structure |
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| Formula |
C75H125N23O19
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| Molecular Weight |
1652.967
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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](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C75H125N23O19/c1-11-13-18-47(91-71(114)54(33-38(3)4)95-69(112)51(26-29-57(79)101)93-74(117)60(40(7)12-2)98-70(113)52(27-30-58(102)103)89-64(107)43(10)87-73(116)59(39(5)6)97-62(105)41(8)77)67(110)96-55(35-45-36-83-37-85-45)72(115)92-50(25-28-56(78)100)68(111)90-48(20-15-17-32-84-75(81)82)65(108)86-42(9)63(106)88-49(19-14-16-31-76)66(109)94-53(61(80)104)34-44-21-23-46(99)24-22-44/h21-24,36-43,47-55,59-60,99H,11-20,25-35,76-77H2,1-10H3,(H2,78,100)(H2,79,101)(H2,80,104)(H,83,85)(H,86,108)(H,87,116)(H,88,106)(H,89,107)(H,90,111)(H,91,114)(H,92,115)(H,93,117)(H,94,109)(H,95,112)(H,96,110)(H,97,105)(H,98,113)(H,102,103)(H4,81,82,84)/t40-,41-,42-,43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
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| InChIKey |
NKWOLOWDSKGPAX-UYAQWRPDSA-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