General Information of the Compound
| Compound ID |
CP0850927
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| Compound Name |
2-[4-[2-[[8-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-(1-carbamoylpentylcarbamoyl)-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]-8-oxo-octyl]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 |
C68H108N18O17
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| Molecular Weight |
1449.721
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| Canonical SMILES |
CCCCC(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)CCCCCCCNC(=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/C68H108N18O17/c1-7-8-17-49(62(70)97)79-66(101)51(31-42(2)3)80-67(102)53(33-46-35-71-41-75-46)78-56(89)36-74-68(103)61(43(4)5)82-63(98)44(6)76-65(100)52(32-45-34-73-48-18-14-13-16-47(45)48)81-64(99)50(20-21-54(69)87)77-55(88)19-12-10-9-11-15-22-72-57(90)37-83-23-25-84(38-58(91)92)27-29-86(40-60(95)96)30-28-85(26-24-83)39-59(93)94/h13-14,16,18,34-35,41-44,49-53,61,73H,7-12,15,17,19-33,36-40H2,1-6H3,(H2,69,87)(H2,70,97)(H,71,75)(H,72,90)(H,74,103)(H,76,100)(H,77,88)(H,78,89)(H,79,101)(H,80,102)(H,81,99)(H,82,98)(H,91,92)(H,93,94)(H,95,96)/t44-,49?,50-,51-,52-,53-,61-/m0/s1
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| InChIKey |
KSNGZXYVZAZHMA-QGOMDGJASA-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