General Information of the Compound
| Compound ID |
CP0970225
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| Compound Name |
N-(4'-((2-(2-(4-((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzamido)ethoxy)ethyl)-carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide
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| Structure |
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| Formula |
C60H60Cl2F5N9O7
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| Molecular Weight |
1185.092
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| Canonical SMILES |
COc1cc(C(=O)NCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
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| InChI |
InChI=1S/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/t49-,51-,53+,59-/m0/s1
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| InChIKey |
RNIJLXCNROLXFF-PYDFUJFNSA-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