General Information of the Compound
| Compound ID |
CP0384727
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-[2-(4-hydroxyphenyl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C55H80N16O11
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| Molecular Weight |
1141.346
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccc(O)cc1)CC(=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/C55H80N16O11/c1-32(2)27-43(69-50(79)42(29-34-9-4-3-5-10-34)68-48(77)38(56)28-35-16-20-37(73)21-17-35)52(81)70(26-22-33-14-18-36(72)19-15-33)31-46(75)65-40(12-7-24-64-55(61)62)53(82)71-25-8-13-44(71)51(80)66-39(11-6-23-63-54(59)60)49(78)67-41(47(58)76)30-45(57)74/h3-5,9-10,14-21,32,38-44,72-73H,6-8,11-13,22-31,56H2,1-2H3,(H2,57,74)(H2,58,76)(H,65,75)(H,66,80)(H,67,78)(H,68,77)(H,69,79)(H4,59,60,63)(H4,61,62,64)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
DINRAJUJWVTDNL-VLOLPVCOSA-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