General Information of the Compound
| Compound ID |
CP0943063
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| Compound Name |
(13S,16S,19S)-16-((1H-indol-3-yl)methyl)-1-amino-13-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-19-(3-guanidinopropyl)-8-imino-6,15,18,21-tetraoxo-5,7,9,14,17,20-hexaazatetracosan-24-oic acid
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| Formula |
C53H83N19O11
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| Molecular Weight |
1162.369
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C53H83N19O11/c1-30(2)26-40(48(81)67-37(13-8-24-62-51(58)59)46(79)69-39(44(55)77)27-31-15-17-33(73)18-16-31)70-47(80)38(14-9-25-63-52(60)72-53(83)64-22-6-5-21-54)68-49(82)41(28-32-29-65-35-11-4-3-10-34(32)35)71-45(78)36(12-7-23-61-50(56)57)66-42(74)19-20-43(75)76/h3-4,10-11,15-18,29-30,36-41,65,73H,5-9,12-14,19-28,54H2,1-2H3,(H2,55,77)(H,66,74)(H,67,81)(H,68,82)(H,69,79)(H,70,80)(H,71,78)(H,75,76)(H4,56,57,61)(H4,58,59,62)(H4,60,63,64,72,83)/t36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
YIFYGPPLHVPKOD-SKGSPYGFSA-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: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay