General Information of the Compound
Compound ID
CP0515168
Compound Name
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-8-(naphthalene-1-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Structure
Formula
C28H23F6N3O3
Molecular Weight
563.498
Canonical SMILES
CN1C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C2(CCN(CC2)C(=O)c2cccc3ccccc23)C1=O
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InChI
InChI=1S/C28H23F6N3O3/c1-35-24(39)26(9-11-36(12-10-26)23(38)22-8-4-6-18-5-2-3-7-21(18)22)37(25(35)40)16-17-13-19(27(29,30)31)15-20(14-17)28(32,33)34/h2-8,13-15H,9-12,16H2,1H3
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InChIKey
ZUXQUMYFXGYDFL-UHFFFAOYSA-N
Physicochemical Property
logP
5.9464
Rotatable Bonds
3
Heavy Atom Count
40
Polar Areas
60.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
40

"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).

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PubChem ID
CID: 44318497
ChEMBL ID
CHEMBL84873
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 457.09 nM
   TI
   LI
   LO
   TS