General Information of the Compound
Compound ID
CP0915969
Compound Name
rac-cis-N-Isopropyl-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenyl-1-piperidinecarboxamidehydrochloride
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Structure
Formula
C25H31ClF3N7O2
Molecular Weight
554.017
Canonical SMILES
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl
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InChI
InChI=1S/C25H30F3N7O2.ClH/c1-16(2)30-24(36)34-12-11-21(20(15-34)17-7-5-4-6-8-17)29-14-18-13-19(9-10-22(18)37-3)35-23(25(26,27)28)31-32-33-35;/h4-10,13,16,20-21,29H,11-12,14-15H2,1-3H3,(H,30,36);1H/t20-,21-;/m0./s1
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InChIKey
TWNYOAUCGVFICN-GUTACTQSSA-N
Physicochemical Property
logP
4.1772
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
97.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 57395690
ChEMBL ID
CHEMBL1917858
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
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 0.081 nM
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