General Information of the Compound
Compound ID
CP0078108
Compound Name
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
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Synonyms
4H-Imidazo[1,5-a][1,4]benzodiazepine, 8-chloro-6-(2-fluoro-phenyl)-1-methyl-, (Z)-2-butenedioate
8-Chlor-6-(2-fluorphenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepin
8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5a][1,4]benzodiazepine hydrochloride
8-Chloro-6-(O-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]-benzodiazepine
8-Chloro-6-(o-fluorophenyl)-1-methyl-4H-imidazo(1,5-a)(1,4)benzodiazepine
Dazolam
Dormicum
Dormicum (TN)
Hypnovel (TN)
Midacum (TN)
Midanium
Midazolam
Midazolam (JAN/INN)
Midazolam Base
Midazolam [INN:BAN:JAN]
Midazolamum
Midazolamum [INN-Latin]
Midosed
Ro 21-3981
Versed
Versed (TN)
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Structure
Formula
C18H13ClFN3
Molecular Weight
325.774
Canonical SMILES
Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12
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InChI
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
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InChIKey
DDLIGBOFAVUZHB-UHFFFAOYSA-N
CAS
59467-70-8
Physicochemical Property
logP
4.32422
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
30.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 4192
SID: 14850779
ChEMBL ID
CHEMBL655
DrugBank ID
DB00683
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: PT06079, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
IC50 = 33000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01685, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04542, Bile salt export pump
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 41740 nM
   TI
   LI
   LO
   TS
Protein ID: PT03795, Solute carrier family 22 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 3700 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Midazolam )
Drug Name Midazolam
Company Roche Pharmaceuticals
Indication
Irritability
Approved
Epilepsy
Phase 3
Target(s)
Translocator protein (TSPO)
Modulator