General Information of the Compound
Compound ID
CP0396868
Compound Name
(11R,12R,13R,14S)-12-[3-(chloromethyl)-4-methoxyphenyl]-15,15-dimethyl-13-propan-2-yl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
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Structure
Formula
C27H30ClNO3
Molecular Weight
451.994
Canonical SMILES
COc1ccc(cc1CCl)[C@@H]1[C@@H](C(C)C)[C@H]2[C@@H]1c1c(OC2(C)C)c2ccccc2[nH]c1=O
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InChI
InChI=1S/C27H30ClNO3/c1-14(2)20-21(15-10-11-19(31-5)16(12-15)13-28)22-23-25(32-27(3,4)24(20)22)17-8-6-7-9-18(17)29-26(23)30/h6-12,14,20-22,24H,13H2,1-5H3,(H,29,30)/t20-,21-,22+,24+/m1/s1
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InChIKey
OVEOURSJQFCFPE-SVPADUAOSA-N
Physicochemical Property
logP
6.2159
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
51.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 90655907
ChEMBL ID
CHEMBL3261024
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: PT03343, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2000 nM
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   LI
   LO
   TS