General Information of the Compound
Compound ID
CP0450855
Compound Name
10-(3,4-dimethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
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Structure
Formula
C23H30N4O2
Molecular Weight
394.519
Canonical SMILES
CCC(CC)Nc1c2CCCc2nc2c(c(C)nn12)-c1ccc(OC)c(OC)c1
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InChI
InChI=1S/C23H30N4O2/c1-6-16(7-2)24-22-17-9-8-10-18(17)25-23-21(14(3)26-27(22)23)15-11-12-19(28-4)20(13-15)29-5/h11-13,16,24H,6-10H2,1-5H3
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InChIKey
PUFQOMJIBBYBHY-UHFFFAOYSA-N
Physicochemical Property
logP
4.81112
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
60.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 10294046
SID: 15300709
ChEMBL ID
CHEMBL1819079
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 600 nM
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