General Information of the Compound
| Compound ID |
CP0465059
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-[2-(4-fluorophenyl)phenyl]methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C45H63FN9O12P
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| Molecular Weight |
972.022
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCO\N=C\c1ccccc1-c1ccc(F)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C45H63FN9O12P/c1-28(2)22-36(51-45(62)39-14-11-20-55(39)30(4)57)42(59)50-37(43(60)52-38(26-56)44(61)53-40(41(47)58)29(3)67-68(63,64)65)23-34-25-48-27-54(34)19-9-5-6-10-21-66-49-24-32-12-7-8-13-35(32)31-15-17-33(46)18-16-31/h7-8,12-13,15-18,24-25,27-29,36-40,56H,5-6,9-11,14,19-23,26H2,1-4H3,(H2,47,58)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H2,63,64,65)/b49-24+/t29-,36+,37+,38+,39+,40+/m1/s1
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| InChIKey |
YDADPNOVOQSBSB-LPQCQSQESA-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