General Information of the Compound
| Compound ID |
CP0543401
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| Compound Name |
5-amino-N-[1-[4-[[(2S)-4-cyclohexyl-1-[(1-methylsulfonylpiperidin-3-yl)amino]-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
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| Structure |
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| Formula |
C30H45N7O5S
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| Molecular Weight |
615.801
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| Canonical SMILES |
CC(NC(=O)c1cnn(C)c1N)c1ccc(cc1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)NC1CCCN(C1)S(C)(=O)=O
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| InChI |
InChI=1S/C30H45N7O5S/c1-20(33-29(39)25-18-32-36(2)27(25)31)22-12-14-23(15-13-22)28(38)35-26(16-11-21-8-5-4-6-9-21)30(40)34-24-10-7-17-37(19-24)43(3,41)42/h12-15,18,20-21,24,26H,4-11,16-17,19,31H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)/t20?,24?,26-/m0/s1
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| InChIKey |
ATCIIHRALMXYKU-WISNAQHKSA-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: PT01678, Discoidin domain-containing receptor 2
Protein ID: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT00861, Mitogen-activated protein kinase 14