General Information of the Compound
| Compound ID |
CP0036095
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| Compound Name |
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
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| Synonyms |
148451-96-1
3,5-Bis(tfm)Bz nactrp
3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan
AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER
CHEMBL22870
L 732138
L-732,138
L-732138
L-Tryptophan, N-acetyl-, (3,5-
L732138
N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester
N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester
N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester
N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C22H18F6N2O3
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| Molecular Weight |
472.385
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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| InChIKey |
BYYQYXVAWXAYQC-IBGZPJMESA-N
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| CAS |
148451-96-1
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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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Protein ID: PT02240, Substance-P receptor
Clinical Information about the Compound