General Information of the Compound
| Compound ID |
CP0901785
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(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]pentanediamide
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| Structure |
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| Formula |
C67H107N23O18S2
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| Molecular Weight |
1586.87
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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)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H107N23O18S2/c1-34(2)21-45(62(104)83-42(56(69)98)18-20-109-9)86-63(105)47(23-39-25-72-32-77-39)80-52(95)27-76-66(108)55(35(3)4)89-57(99)36(5)79-61(103)46(22-38-24-74-41-14-11-10-13-40(38)41)87-60(102)44(16-17-51(68)94)85-59(101)43(15-12-19-73-67(70)71)84-64(106)48(29-91)81-53(96)26-75-58(100)50(31-110-33-78-37(6)93)88-65(107)49(30-92)82-54(97)28-90(7)8/h10-11,13-14,24-25,32,34-36,42-50,55,74,91-92H,12,15-23,26-31,33H2,1-9H3,(H2,68,94)(H2,69,98)(H,72,77)(H,75,100)(H,76,108)(H,78,93)(H,79,103)(H,80,95)(H,81,96)(H,82,97)(H,83,104)(H,84,106)(H,85,101)(H,86,105)(H,87,102)(H,88,107)(H,89,99)(H4,70,71,73)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
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| InChIKey |
WTPBONCRPLPPQU-YFPYXOLZSA-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