General Information of the Compound
Compound ID
CP0404625
Compound Name
1-[1-(4-Benzhydryloxy-2-methoxy-benzoyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
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Structure
Formula
C34H32N2O5
Molecular Weight
548.639
Canonical SMILES
COc1cc(OC(c2ccccc2)c2ccccc2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
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InChI
InChI=1S/C34H32N2O5/c1-39-31-22-28(41-32(24-10-4-2-5-11-24)25-12-6-3-7-13-25)16-17-29(31)33(37)35-20-18-27(19-21-35)36-30-15-9-8-14-26(30)23-40-34(36)38/h2-17,22,27,32H,18-21,23H2,1H3
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InChIKey
IGDLXBCMFSBIRQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.625
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
68.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 19690978
ChEMBL ID
CHEMBL322162
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1800 nM
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