General Information of the Compound
| Compound ID |
CP0403348
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C53H83N17O11
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| Molecular Weight |
1134.355
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C53H83N17O11/c1-30(2)26-39(68-46(76)35(14-7-8-22-54)64-48(78)40(63-31(3)71)28-33-18-20-34(72)21-19-33)47(77)69-41(27-32-12-5-4-6-13-32)49(79)66-37(16-10-24-62-53(59)60)51(81)70-25-11-17-42(70)50(80)65-36(15-9-23-61-52(57)58)45(75)67-38(44(56)74)29-43(55)73/h4-6,12-13,18-21,30,35-42,72H,7-11,14-17,22-29,54H2,1-3H3,(H2,55,73)(H2,56,74)(H,63,71)(H,64,78)(H,65,80)(H,66,79)(H,67,75)(H,68,76)(H,69,77)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
OAGQDFPQJPRUFY-BXXNOCLASA-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: PT06406, Neuromedin-U receptor 1
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2