General Information of the Compound
Compound ID
CP0543924
Compound Name
(2R)-1-[bis(2-hydroxyethyl)amino]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
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Structure
Formula
C19H22Br2N2O3
Molecular Weight
486.204
Canonical SMILES
OCCN(CCO)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12
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InChI
InChI=1S/C19H22Br2N2O3/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(26)11-22(5-7-24)6-8-25/h1-4,9-10,15,24-26H,5-8,11-12H2/t15-/m1/s1
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InChIKey
QCHVBMYVHVSEJH-OAHLLOKOSA-N
Physicochemical Property
logP
2.967
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
68.86
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 981332
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: PT03393, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13400 nM
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