Chlorodiazepam

Details

• Internal ID: 40de895b-7318-4fcf-8f74-2f6226dfb77f
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: 7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
• InChI: InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
• InChI Key: VPAYQWRBBOGGPY-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂Cl₂N₂O
• Molecular Weight: 319.20 g/mol
• Exact Mass: 318.0326684 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-Chlorodiazepam
• 2894-68-0
• 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-
• 7-chloro-5-(2-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
• Ro 5-3448
• 070818R7PB
• 7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
• o-Chlorodiazepam
• 2'-Chlorodiazepam
• 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one
• UNII-070818R7PB
• HSDB 6959
• 7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-Benzodiazepin-2-one; 2'-Chlorodiazepam; 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one; Chlorodiazepam; Ro 5-3448; 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-, Diclazepam
• CHEMBL268248
• SCHEMBL7486030
• 2-CHLORODIAZEPAM [HSDB]
• DTXSID30183138
• VPAYQWRBBOGGPY-UHFFFAOYSA-N
• Diclazepam 1.0 mg/ml in Methanol
• BCP09420
• CAA89468
• Ro5-3448
• AKOS024258091
• CS-3556
• NCGC00371636-03
• HY-18631
• Q15408412
• 1-METHYL-7-CHLORO-5-(2-CHLOROPHENYL)-1H-1,4-BENZODIAZEPINE-2(3H)-ONE
• 7-chloro-5-(2'-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.9567	95.67%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5050	50.50%
OATP2B1 inhibitior	-	0.7403	74.03%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	+	0.9413	94.13%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.9437	94.37%
CYP3A4 substrate	+	0.7357	73.57%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	+	0.6423	64.23%
CYP2C9 inhibition	-	0.5562	55.62%
CYP2C19 inhibition	+	0.5221	52.21%
CYP2D6 inhibition	-	0.8580	85.80%
CYP1A2 inhibition	+	0.8175	81.75%
CYP2C8 inhibition	-	0.9891	98.91%
CYP inhibitory promiscuity	+	0.5693	56.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6528	65.28%
Carcinogenicity (trinary)	Non-required	0.7316	73.16%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.7265	72.65%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6877	68.77%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8449	84.49%
Respiratory toxicity	+	0.9556	95.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	+	0.7027	70.27%
Acute Oral Toxicity (c)	II	0.6937	69.37%
Estrogen receptor binding	+	0.9417	94.17%
Androgen receptor binding	+	0.6931	69.31%
Thyroid receptor binding	+	0.7767	77.67%
Glucocorticoid receptor binding	+	0.9536	95.36%
Aromatase binding	+	0.9003	90.03%
PPAR gamma	+	0.8956	89.56%
Honey bee toxicity	-	0.9547	95.47%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.8653	86.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.78%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.64%	92.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.42%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.75%	100.00%
CHEMBL4208	P20618	Proteasome component C5	88.55%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.42%	96.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.01%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.05%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.89%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.82%	93.40%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.48%	96.00%
CHEMBL2443	P49862	Kallikrein 7	80.98%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.83%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.74%	85.94%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 76168
• LOTUS: LTS0063006
• wikiData: Q15408412