Quinoclamine

Details

• Internal ID: bee36d8f-2837-4c48-b8de-392069891989
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 2-amino-3-chloronaphthalene-1,4-dione
• InChI: InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
• InChI Key: OBLNWSCLAYSJJR-UHFFFAOYSA-N
• Popularity: 53 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₆ClNO₂
• Molecular Weight: 207.61 g/mol
• Exact Mass: 207.0087061 g/mol
• Topological Polar Surface Area (TPSA): 60.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 2797-51-5
• 2-Amino-3-chloro-1,4-naphthoquinone
• 2-amino-3-chloronaphthalene-1,4-dione
• Quinoclamin
• ACNQ
• Mogeton
• 06K-Quinone
• O 6K-quinone
• Mogeton granule
• Mogeton G
• 1,4-Naphthalenedione, 2-amino-3-chloro-
• Quinoclamine [ISO]
• NSC 3910
• 2-Amino-3-chloronaphthoquinone
• 1,4-Naphthoquinone, 2-amino-3-chloro-
• 2-Chloro-3-amino-1,4-naphthoquinone
• 06K-50W
• NSC 642009
• MFCD00001680
• 06K
• JN6NK7K14F
• MLS002701536
• CHEBI:81849
• NSC3910
• NSC-3910
• 2-amino-3-chloro-1,4-dihydronaphthalene-1,4-dione
• NSC642009
• NSC-642009
• Quinoclamine 100 microg/mL in Acetone
• 2-Amino-3-chloro-[1,4]naphthoquinone
• EINECS 220-529-2
• UNII-JN6NK7K14F
• BRN 2094762
• QUINOCLAMINE [MI]
• 1, 2-amino-3-chloro-
• SCHEMBL119489
• Quinoclamine pound>>Quinoclamin
• CHEMBL156959
• DTXSID1041390
• OBLNWSCLAYSJJR-UHFFFAOYSA-
• WLN: L66 BV EVJ CZ DG
• BCP21702
• CAA79751
• DNDI1416924
• 3-Chloro-2-amino-1,4-naphthoquinone
• AKOS000108631
• DS-0569
• RTI1218-1-1
• 2-amino-3-chloro-naphthalene-1,4-dione
• NCI60_014211
• SMR001565137
• SY047011
• HY-121632
• 2-azanyl-3-chloranyl-naphthalene-1,4-dione
• A1288
• BB 0218018
• CS-0082921
• FT-0611049
• EN300-29644
• 2-AMINO-3-CHLORO-1,4-NAPHTHALENEDIONE
• C18584
• E78086
• Quinoclamine, PESTANAL(R), analytical standard
• A819269
• 2-amino-3-chloro-1,4-dihydro-1,4-dioxonaphthalene
• Q2123248
• W-107083
• 2-amino-3-chloro-1,4-dihydro-1,4-dioxo-naphthalene
• Z57178974
• InChI=1/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
• Butanedioic acid,4-dihydro-1,4-dioxo- 2-naphthalenyl)amino]1,2-dioxo]ethyl]-3-oxo-, dimethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7661	76.61%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.5706	57.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9644	96.44%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.9780	97.80%
CYP3A4 substrate	-	0.6767	67.67%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8191	81.91%
CYP3A4 inhibition	+	0.6170	61.70%
CYP2C9 inhibition	-	0.5601	56.01%
CYP2C19 inhibition	+	0.5944	59.44%
CYP2D6 inhibition	-	0.7454	74.54%
CYP1A2 inhibition	+	0.9073	90.73%
CYP2C8 inhibition	-	0.9663	96.63%
CYP inhibitory promiscuity	+	0.7756	77.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7022	70.22%
Carcinogenicity (trinary)	Non-required	0.4546	45.46%
Eye corrosion	-	0.9748	97.48%
Eye irritation	+	0.9282	92.82%
Skin irritation	-	0.6889	68.89%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8269	82.69%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.6860	68.60%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.8551	85.51%
Acute Oral Toxicity (c)	III	0.7864	78.64%
Estrogen receptor binding	+	0.6465	64.65%
Androgen receptor binding	+	0.6949	69.49%
Thyroid receptor binding	+	0.5309	53.09%
Glucocorticoid receptor binding	+	0.6290	62.90%
Aromatase binding	+	0.6356	63.56%
PPAR gamma	+	0.6462	64.62%
Honey bee toxicity	+	0.9768	97.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	94.97%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.61%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.93%	96.67%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.20%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.26%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	82.72%	94.73%
CHEMBL3180	O00748	Carboxylesterase 2	81.42%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 17748
• LOTUS: LTS0090387
• wikiData: Q2123248