General Information of the Compound
| Compound ID |
CP0403344
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C60H88N18O11
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| Molecular Weight |
1237.479
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)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/C60H88N18O11/c1-36(2)30-44(74-56(87)47(32-38-14-7-4-8-15-38)76-54(85)45(33-39-19-21-40(79)22-20-39)70-50(81)35-77-28-25-67-26-29-77)53(84)75-46(31-37-12-5-3-6-13-37)55(86)72-42(17-10-24-69-60(65)66)58(89)78-27-11-18-48(78)57(88)71-41(16-9-23-68-59(63)64)52(83)73-43(51(62)82)34-49(61)80/h3-8,12-15,19-22,36,41-48,67,79H,9-11,16-18,23-35H2,1-2H3,(H2,61,80)(H2,62,82)(H,70,81)(H,71,88)(H,72,86)(H,73,83)(H,74,87)(H,75,84)(H,76,85)(H4,63,64,68)(H4,65,66,69)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
ADVMJOYNQRNHGW-VTWSTLNFSA-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: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2