General Information of the Compound
Compound ID
CP0861388
Compound Name
4-((4-cyano-4-(pyridin-2-yl)piperidin-1-yl)methyl)-N-((1S,2S)-2-hydroxycyclohexyl)-1-methoxy-2-naphthamide
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Structure
Formula
C30H34N4O3
Molecular Weight
498.627
Canonical SMILES
COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccc12
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InChI
InChI=1S/C30H34N4O3/c1-37-28-23-9-3-2-8-22(23)21(18-24(28)29(36)33-25-10-4-5-11-26(25)35)19-34-16-13-30(20-31,14-17-34)27-12-6-7-15-32-27/h2-3,6-9,12,15,18,25-26,35H,4-5,10-11,13-14,16-17,19H2,1H3,(H,33,36)/t25-,26-/m0/s1
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InChIKey
OQRQUUPWUGLIMP-UIOOFZCWSA-N
Physicochemical Property
logP
4.33408
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
98.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 76329079
ChEMBL ID
CHEMBL3126676
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Activity = 303 nM
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