General Information of the Compound
Compound ID
CP0061463
Compound Name
3,4‐Dichloroisocoumarin (2)
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Synonyms
1H-2-Benzopyran-1-one, 3,4-dichloro-
1H-2-Benzopyran-1-one,3,4-dichloro-
3,4 dichloroisocoumarin
3,4-DCI
3,4-Dcl
3,4-Dichloro-1H-2-benzopyran-1-one
3,4-Dichloro-1H-isochromen-1-one
3,4-Dichloro-2-benzopyran-1-one
3,4-Dichloro-isochromen-1-one
3,4-dichloroisochromen-1-one
3,4-dichloroisocoumarin
51050-59-0
AC1L1BU9
AC1Q3H9V
BSPBio_001549
C9H4Cl2O2
CHEMBL24983
CTK4J3543
KBio2_002837
KBio2_005405
KBio3_000538
KBioGR_000269
KBioSS_000269
Lopac-D-7910
Lopac0_000442
MLS002153325
SCHEMBL106901
cid_1609
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Structure
Formula
C9H4Cl2O2
Molecular Weight
215.035
Canonical SMILES
Clc1oc(=O)c2ccccc2c1Cl
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InChI
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N
CAS
51050-59-0
Physicochemical Property
logP
3.0998
Rotatable Bonds
0
Heavy Atom Count
13
Polar Areas
30.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 1609
SID: 14797813
ChEMBL ID
CHEMBL24983
DrugBank ID
DB04459
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: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 26121.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3,4-dichloroisocoumarin )
Drug Name 3,4-dichloroisocoumarin
Target(s)
Neutrophil elastase (NE)
 Target Info 
Inhibitor