General Information of the Compound
| Compound ID |
CP0421466
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C56H75N11O7
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| Molecular Weight |
1014.286
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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](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
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| InChI |
InChI=1S/C56H75N11O7/c1-36-29-43(68)30-37(2)44(36)34-45(57)52(71)63-47(19-11-24-61-56(59)60)54(73)65-49-33-41-17-9-10-18-42(41)35-67(55(49)74)28-23-50(69)62-46(53(72)64-48(51(58)70)32-39-15-7-4-8-16-39)20-12-25-66-26-21-40(22-27-66)31-38-13-5-3-6-14-38/h3-10,13-18,29-30,40,45-49,68H,11-12,19-28,31-35,57H2,1-2H3,(H2,58,70)(H,62,69)(H,63,71)(H,64,72)(H,65,73)(H4,59,60,61)/t45-,46-,47+,48-,49-/m0/s1
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| InChIKey |
FLFNAHDPAHKVGI-ZKUUFLNTSA-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