General Information of the Compound
| Compound ID |
CP0389657
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]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 |
C56H80N16O11
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| Molecular Weight |
1153.357
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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/C56H80N16O11/c1-32(2)27-41(69-52(81)44(29-35-15-8-5-9-16-35)71-50(79)42(65-33(3)73)30-36-20-22-37(74)23-21-36)49(78)70-43(28-34-13-6-4-7-14-34)51(80)67-39(18-11-25-64-56(61)62)54(83)72-26-12-19-45(72)53(82)66-38(17-10-24-63-55(59)60)48(77)68-40(47(58)76)31-46(57)75/h4-9,13-16,20-23,32,38-45,74H,10-12,17-19,24-31H2,1-3H3,(H2,57,75)(H2,58,76)(H,65,73)(H,66,82)(H,67,80)(H,68,77)(H,69,81)(H,70,78)(H,71,79)(H4,59,60,63)(H4,61,62,64)/t38-,39-,40-,41-,42+,43-,44-,45-/m0/s1
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| InChIKey |
AEVLMBKBJNHTAT-RMRZLMLDSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2