General Information of the Compound
Compound ID
CP0676996
Compound Name
rac-trans-N-(3-(4-(2-chloro-6-fluorobenzyl)piperazin-1-yl)propyl)-2-phenylcyclopropanecarboxamide
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Structure
Formula
C24H29ClFN3O
Molecular Weight
429.967
Canonical SMILES
O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@H]1C[C@@H]1c1ccccc1
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InChI
InChI=1S/C24H29ClFN3O/c25-22-8-4-9-23(26)21(22)17-29-14-12-28(13-15-29)11-5-10-27-24(30)20-16-19(20)18-6-2-1-3-7-18/h1-4,6-9,19-20H,5,10-17H2,(H,27,30)/t19-,20+/m1/s1
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InChIKey
GAHQIUCRVXIXRV-UXHICEINSA-N
Physicochemical Property
logP
3.9067
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 90666090
ChEMBL ID
CHEMBL3218989
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 25.12 nM
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