General Information of the Compound
| Compound ID |
CP0412788
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S)-2-acetyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]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 |
C58H82N16O12
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| Molecular Weight |
1195.394
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(C)=O)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/C58H82N16O12/c1-33(2)26-45(71-52(82)44(27-36-10-5-4-6-11-36)70-54(84)47-29-37-17-20-40(77)28-38(37)31-74(47)34(3)75)55(85)72(25-21-35-15-18-39(76)19-16-35)32-49(79)67-42(13-8-23-66-58(63)64)56(86)73-24-9-14-46(73)53(83)68-41(12-7-22-65-57(61)62)51(81)69-43(50(60)80)30-48(59)78/h4-6,10-11,15-20,28,33,41-47,76-77H,7-9,12-14,21-27,29-32H2,1-3H3,(H2,59,78)(H2,60,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)(H,71,82)(H4,61,62,65)(H4,63,64,66)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
CVXCVMZDGLAOMN-DRODSASKSA-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