iso-Diazepam

Details

• Internal ID: 2cda9777-c984-4d0c-9af8-17e8bfb713d8
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: 7-chloro-1-methyl-5-phenyl-5H-1,4-benzodiazepin-2-one
• SMILES (Canonical): CN1C2=C(C=C(C=C2)Cl)C(N=CC1=O)C3=CC=CC=C3
• SMILES (Isomeric): CN1C2=C(C=C(C=C2)Cl)C(N=CC1=O)C3=CC=CC=C3
• InChI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-10,16H,1H3
• InChI Key: CCSFPIBRCHLPFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃ClN₂O
• Molecular Weight: 284.74 g/mol
• Exact Mass: 284.0716407 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL5222768
• CCSFPIBRCHLPFY-UHFFFAOYSA-N
• 7-Chloro-1-methyl-5-phenyl-1,5-dihydro-2H-1,4-benzodiazepin-2-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.9640	96.40%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6314	63.14%
OATP2B1 inhibitior	-	0.7858	78.58%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7641	76.41%
P-glycoprotein inhibitior	-	0.8595	85.95%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	+	0.6162	61.62%
CYP2C9 substrate	-	0.7276	72.76%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	+	0.5906	59.06%
CYP2C9 inhibition	+	0.5317	53.17%
CYP2C19 inhibition	+	0.5611	56.11%
CYP2D6 inhibition	-	0.8281	82.81%
CYP1A2 inhibition	+	0.7950	79.50%
CYP2C8 inhibition	-	0.7294	72.94%
CYP inhibitory promiscuity	+	0.6990	69.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6386	63.86%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9698	96.98%
Skin irritation	-	0.6934	69.34%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5231	52.31%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8559	85.59%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7379	73.79%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	+	0.9544	95.44%
Androgen receptor binding	+	0.5985	59.85%
Thyroid receptor binding	+	0.6335	63.35%
Glucocorticoid receptor binding	+	0.8378	83.78%
Aromatase binding	+	0.8961	89.61%
PPAR gamma	+	0.8480	84.80%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.8970	89.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.45%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.07%	100.00%
CHEMBL240	Q12809	HERG	89.11%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.95%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.62%	86.92%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.93%	85.94%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.40%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.57%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.79%	91.00%
CHEMBL4531	P17931	Galectin-3	80.14%	96.90%
CHEMBL1951	P21397	Monoamine oxidase A	80.12%	91.49%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 613611
• LOTUS: LTS0113203
• wikiData: Q105102258