General Information of the Compound
| Compound ID |
CP0941785
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| Compound Name |
2-[4-[2-[[3-[[(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]-3-oxo-propyl]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 |
C62H96N18O17S
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| Molecular Weight |
1397.626
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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)CCNC(=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/C62H96N18O17S/c1-36(2)25-45(60(95)73-43(56(64)91)14-24-98-6)74-61(96)47(27-40-29-65-35-69-40)72-50(83)30-68-62(97)55(37(3)4)76-57(92)38(5)70-59(94)46(26-39-28-67-42-10-8-7-9-41(39)42)75-58(93)44(11-12-48(63)81)71-49(82)13-15-66-51(84)31-77-16-18-78(32-52(85)86)20-22-80(34-54(89)90)23-21-79(19-17-77)33-53(87)88/h7-10,28-29,35-38,43-47,55,67H,11-27,30-34H2,1-6H3,(H2,63,81)(H2,64,91)(H,65,69)(H,66,84)(H,68,97)(H,70,94)(H,71,82)(H,72,83)(H,73,95)(H,74,96)(H,75,93)(H,76,92)(H,85,86)(H,87,88)(H,89,90)/t38-,43-,44-,45-,46-,47-,55-/m0/s1
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| InChIKey |
OKVBZLIYEWXGDZ-RQEMYVTLSA-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