General Information of the Compound
Compound ID
CP0517059
Compound Name
(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
    Show/Hide
Structure
Formula
C19H26ClN3
Molecular Weight
331.891
Canonical SMILES
CN1CC[C@@H](C1)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
    Show/Hide
InChI
InChI=1S/C19H26ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h7-8,11,15,18H,2-6,9-10,13-14H2,1H3/t18-/m0/s1
    Show/Hide
InChIKey
NZRIVUPWBOOEBL-SFHVURJKSA-N
Physicochemical Property
logP
4.30248
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
30.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 45270312
ChEMBL ID
CHEMBL550008
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 79 nM