General Information of the Compound
| Compound ID |
CP0551190
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| Compound Name |
NPY 18-36
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| Structure |
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| Formula |
C112H174N36O27
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| Molecular Weight |
2456.849
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C112H174N36O27/c1-12-57(7)87(106(173)144-83(51-86(115)156)102(169)139-78(45-56(5)6)103(170)147-88(58(8)13-2)107(174)148-89(61(11)150)108(175)136-74(21-17-43-129-112(123)124)93(160)135-75(38-39-85(114)155)97(164)133-72(19-15-41-127-110(119)120)94(161)137-76(90(116)157)46-62-22-30-67(151)31-23-62)146-104(171)81(49-65-28-36-70(154)37-29-65)142-101(168)82(50-66-52-125-54-130-66)143-96(163)73(20-16-42-128-111(121)122)134-98(165)77(44-55(3)4)138-92(159)60(10)131-105(172)84(53-149)145-100(167)80(48-64-26-34-69(153)35-27-64)141-99(166)79(47-63-24-32-68(152)33-25-63)140-95(162)71(132-91(158)59(9)113)18-14-40-126-109(117)118/h22-37,52,54-61,71-84,87-89,149-154H,12-21,38-51,53,113H2,1-11H3,(H2,114,155)(H2,115,156)(H2,116,157)(H,125,130)(H,131,172)(H,132,158)(H,133,164)(H,134,165)(H,135,160)(H,136,175)(H,137,161)(H,138,159)(H,139,169)(H,140,162)(H,141,166)(H,142,168)(H,143,163)(H,144,173)(H,145,167)(H,146,171)(H,147,170)(H,148,174)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t57-,58-,59-,60-,61+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89-/m0/s1
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| InChIKey |
KPPFDQVOSMXZBV-RRMDRAMYSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2