General Information of the Compound
| Compound ID |
CP0421467
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| Compound Name |
(2S)-2-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoylamino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Formula |
C45H63N13O7
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| Molecular Weight |
898.083
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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]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
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| InChI |
InChI=1S/C45H63N13O7/c1-26-20-31(59)21-27(2)32(26)24-33(46)40(62)55-35(15-9-18-53-45(50)51)42(64)57-37-23-29-12-6-7-13-30(29)25-58(43(37)65)19-16-38(60)54-34(14-8-17-52-44(48)49)41(63)56-36(39(47)61)22-28-10-4-3-5-11-28/h3-7,10-13,20-21,33-37,59H,8-9,14-19,22-25,46H2,1-2H3,(H2,47,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64)(H4,48,49,52)(H4,50,51,53)/t33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
GQODKPDOYBQBRL-GJOOVXBSSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT04406, Neuropeptide FF receptor 1
Protein ID: PT02666, Neuropeptide FF receptor 2
Protein ID: PT01360, Nociceptin receptor