General Information of the Compound
| Compound ID |
CP0922999
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| Compound Name |
2-[4-[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-1-(1H-imidazol-4-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 |
C62H89N17O16S
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| Molecular Weight |
1360.564
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)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/C62H89N17O16S/c1-37(2)55(62(95)67-31-50(81)71-48(28-41-30-65-36-68-41)61(94)73-46(26-39-10-6-5-7-11-39)60(93)72-44(56(64)89)16-25-96-4)75-57(90)38(3)69-59(92)47(27-40-29-66-43-13-9-8-12-42(40)43)74-58(91)45(14-15-49(63)80)70-51(82)32-76-17-19-77(33-52(83)84)21-23-79(35-54(87)88)24-22-78(20-18-76)34-53(85)86/h5-13,29-30,36-38,44-48,55,66H,14-28,31-35H2,1-4H3,(H2,63,80)(H2,64,89)(H,65,68)(H,67,95)(H,69,92)(H,70,82)(H,71,81)(H,72,93)(H,73,94)(H,74,91)(H,75,90)(H,83,84)(H,85,86)(H,87,88)/t38-,44-,45-,46-,47-,48-,55-/m0/s1
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| InChIKey |
TWJHRVDBFOQLKH-NGHRJIQNSA-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