General Information of the Compound
Compound ID
CP0389567
Compound Name
(4S)-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazol-2-amine
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Structure
Formula
C15H14N2O
Molecular Weight
238.29
Canonical SMILES
NC1=N[C@H](CO1)c1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C15H14N2O/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,16,17)/t14-/m1/s1
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InChIKey
VXPAHLKILGDCAD-CQSZACIVSA-N
Physicochemical Property
logP
2.7396
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
47.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 24966828
SID: 56264964
ChEMBL ID
CHEMBL3781546
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: PT03501, 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 = 428 nM
   TI
   LI
   LO
   TS
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 = 2670 nM
   TI
   LI
   LO
   TS