General Information of the Compound
| Compound ID |
CP0531386
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| Compound Name |
(5R,8S,11S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridecane-11-carboxamide
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| Formula |
C39H65N17O9
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| Molecular Weight |
916.059
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)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/C39H65N17O9/c1-20(2)16-27(35(64)53-24(7-4-14-48-38(43)44)33(62)54-26(31(40)60)17-21-9-11-22(57)12-10-21)55-36(65)28-18-29(58)50-19-30(59)51-23(6-3-13-47-37(41)42)32(61)52-25(34(63)56-28)8-5-15-49-39(45)46/h9-12,20,23-28,57H,3-8,13-19H2,1-2H3,(H2,40,60)(H,50,58)(H,51,59)(H,52,61)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H4,41,42,47)(H4,43,44,48)(H4,45,46,49)/t23-,24+,25+,26+,27+,28+/m1/s1
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| InChIKey |
WJFJMZPLMDARIZ-JVACCQEYSA-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: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay