General Information of the Compound
| Compound ID |
CP0563347
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-(2-amino-2-oxoethyl)-8-bromo-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C29H39BrN8O5
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| Molecular Weight |
659.586
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccc(Br)cc2CN(CC(N)=O)C1=O
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| InChI |
InChI=1S/C29H39BrN8O5/c1-15-8-20(39)9-16(2)21(15)12-22(31)26(41)36-23(4-3-7-35-29(33)34)27(42)37-24-11-17-5-6-19(30)10-18(17)13-38(28(24)43)14-25(32)40/h5-6,8-10,22-24,39H,3-4,7,11-14,31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t22-,23+,24-/m0/s1
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| InChIKey |
ODHLFHOOFUSWAE-VXNXHJTFSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor