General Information of the Compound
| Compound ID |
CP0381974
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methylpropyl)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 |
C43H54F6N8O5
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| Molecular Weight |
876.944
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| Canonical SMILES |
CC(C)CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
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| InChI |
InChI=1S/C43H54F6N8O5/c1-24(2)21-57(22-27-16-30(42(44,45)46)19-31(17-27)43(47,48)49)37(59)11-13-56-23-29-9-6-5-8-28(29)18-36(40(56)62)55-39(61)35(10-7-12-53-41(51)52)54-38(60)34(50)20-33-25(3)14-32(58)15-26(33)4/h5-6,8-9,14-17,19,24,34-36,58H,7,10-13,18,20-23,50H2,1-4H3,(H,54,60)(H,55,61)(H4,51,52,53)/t34-,35+,36-/m0/s1
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| InChIKey |
MDLHJQVPQINMDT-PDHQKIGBSA-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