General Information of the Compound
Compound ID
CP0455619
Compound Name
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(4-pyridin-4-ylpyrazol-1-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
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Structure
Formula
C29H28N6O2
Molecular Weight
492.583
Canonical SMILES
O[C@H]1CCCC[C@@H]1NC(=O)c1cn(Cc2ccc(cc2)-n2cc(cn2)-c2ccncc2)c2cccnc12
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InChI
InChI=1S/C29H28N6O2/c36-27-6-2-1-4-25(27)33-29(37)24-19-34(26-5-3-13-31-28(24)26)17-20-7-9-23(10-8-20)35-18-22(16-32-35)21-11-14-30-15-12-21/h3,5,7-16,18-19,25,27,36H,1-2,4,6,17H2,(H,33,37)/t25-,27-/m0/s1
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InChIKey
SPYKOYGHUURXMU-BDYUSTAISA-N
Physicochemical Property
logP
4.3656
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
97.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 127038318
ChEMBL ID
CHEMBL3747037
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
EC50 = 273 nM
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