General Information of the Compound
Compound ID
CP0385926
Compound Name
(4R)-4-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
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Structure
Formula
C9H9BrN2O
Molecular Weight
241.088
Canonical SMILES
NC1=N[C@@H](CO1)c1ccc(Br)cc1
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InChI
InChI=1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-4,8H,5H2,(H2,11,12)/t8-/m0/s1
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InChIKey
CWSFSFQMKPGYPP-QMMMGPOBSA-N
Physicochemical Property
logP
1.8351
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
47.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 59323872
ChEMBL ID
CHEMBL3779948
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: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
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   LI
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   TS