General Information of the Compound
| Compound ID |
CP0379248
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C45H68N14O8
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| Molecular Weight |
933.129
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CCc1ccccc1)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/C45H68N14O8/c1-27(2)24-33(54-37(61)20-19-28-12-5-3-6-13-28)40(64)58-34(25-29-14-7-4-8-15-29)41(65)56-31(17-10-22-53-45(50)51)43(67)59-23-11-18-35(59)42(66)55-30(16-9-21-52-44(48)49)39(63)57-32(38(47)62)26-36(46)60/h3-8,12-15,27,30-35H,9-11,16-26H2,1-2H3,(H2,46,60)(H2,47,62)(H,54,61)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
SIQFAEIXTGZXDF-LBBUGJAGSA-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