General Information of the Compound
| Compound ID |
CP0389566
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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-methylamino]-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 |
C40H48F6N8O5
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| Molecular Weight |
834.863
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| Canonical SMILES |
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/C40H48F6N8O5/c1-22-13-29(55)14-23(2)30(22)19-31(47)35(57)51-32(9-6-11-50-38(48)49)36(58)52-33-17-25-7-4-5-8-26(25)21-54(37(33)59)12-10-34(56)53(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,55H,6,9-12,17,19-21,47H2,1-3H3,(H,51,57)(H,52,58)(H4,48,49,50)/t31-,32+,33-/m0/s1
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| InChIKey |
ZVPJBYZIHCWVQP-DSPMFFIESA-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