General Information of the Compound
| Compound ID |
CP0436332
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| Compound Name |
Ala-Val-Ala-Glu-lle-Gln-Leu-Met-His-Gln-Har-Ala-Lys-Trp
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| Structure |
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| Formula |
C76H124N24O18S
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| Molecular Weight |
1694.045
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| Canonical SMILES |
CC[C@H](C)[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(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)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(N)=O
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| InChI |
InChI=1S/C76H124N24O18S/c1-11-40(6)61(100-71(114)52(24-27-59(103)104)91-65(108)43(9)89-74(117)60(39(4)5)99-63(106)41(7)78)75(118)95-51(23-26-58(80)102)69(112)97-55(32-38(2)3)72(115)94-53(28-31-119-10)70(113)98-56(34-45-36-84-37-87-45)73(116)93-50(22-25-57(79)101)68(111)92-48(21-15-17-30-85-76(82)83)66(109)88-42(8)64(107)90-49(20-14-16-29-77)67(110)96-54(62(81)105)33-44-35-86-47-19-13-12-18-46(44)47/h12-13,18-19,35-43,48-56,60-61,86H,11,14-17,20-34,77-78H2,1-10H3,(H2,79,101)(H2,80,102)(H2,81,105)(H,84,87)(H,88,109)(H,89,117)(H,90,107)(H,91,108)(H,92,111)(H,93,116)(H,94,115)(H,95,118)(H,96,110)(H,97,112)(H,98,113)(H,99,106)(H,100,114)(H,103,104)(H4,82,83,85)/t40-,41-,42-,43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
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| InChIKey |
HLVAFEUAAXYYIR-WIPJMHCCSA-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