General Information of the Compound
| Compound ID |
CP0941786
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| Compound Name |
2-[4-[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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| Structure |
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| Formula |
C59H91N17O16S
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| Molecular Weight |
1326.547
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C59H91N17O16S/c1-34(2)23-43(57(90)69-41(53(61)86)13-22-93-6)70-58(91)45(25-38-27-62-33-65-38)68-47(78)28-64-59(92)52(35(3)4)72-54(87)36(5)66-56(89)44(24-37-26-63-40-10-8-7-9-39(37)40)71-55(88)42(11-12-46(60)77)67-48(79)29-73-14-16-74(30-49(80)81)18-20-76(32-51(84)85)21-19-75(17-15-73)31-50(82)83/h7-10,26-27,33-36,41-45,52,63H,11-25,28-32H2,1-6H3,(H2,60,77)(H2,61,86)(H,62,65)(H,64,92)(H,66,89)(H,67,79)(H,68,78)(H,69,90)(H,70,91)(H,71,88)(H,72,87)(H,80,81)(H,82,83)(H,84,85)/t36-,41-,42-,43-,44-,45-,52-/m0/s1
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| InChIKey |
DWQYUMUCAKQGBU-AAMQAVQQSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor