General Information of the Compound
| Compound ID |
CP0418602
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| Compound Name |
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-(4-aminobutylcarbamoylamino)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Formula |
C51H82N18O12
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| Molecular Weight |
1139.331
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)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/C51H82N18O12/c1-29(2)26-38(46(79)64-35(9-6-24-60-49(56)57)44(77)66-37(42(53)75)27-30-11-15-32(70)16-12-30)67-45(78)36(10-7-25-61-50(58)69-51(81)62-22-4-3-21-52)65-47(80)39(28-31-13-17-33(71)18-14-31)68-43(76)34(8-5-23-59-48(54)55)63-40(72)19-20-41(73)74/h11-18,29,34-39,70-71H,3-10,19-28,52H2,1-2H3,(H2,53,75)(H,63,72)(H,64,79)(H,65,80)(H,66,77)(H,67,78)(H,68,76)(H,73,74)(H4,54,55,59)(H4,56,57,60)(H4,58,61,62,69,81)/t34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
DBNCGOHCYSORPG-BGBFCPIGSA-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
Protein ID: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay