7-(3-Hydroxypropyl)-10-imino-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid

Details

• Internal ID: 03803049-eba0-4b62-b6eb-1146475a68bf
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 7-(3-hydroxypropyl)-10-imino-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
• InChI: InChI=1S/C14H15N3O4/c15-8-5-9-11-7(6-16-12(11)13(8)19)4-10(14(20)21)17(9)2-1-3-18/h5-6,10,15-16,18H,1-4H2,(H,20,21)
• InChI Key: AVTHRRQBEUZZAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅N₃O₄
• Molecular Weight: 289.29 g/mol
• Exact Mass: 289.10625597 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7778	77.78%
Caco-2	-	0.6839	68.39%
Blood Brain Barrier	-	0.6900	69.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6960	69.60%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7815	78.15%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	+	0.5279	52.79%
CYP3A4 substrate	+	0.5472	54.72%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.7614	76.14%
CYP3A4 inhibition	-	0.7897	78.97%
CYP2C9 inhibition	-	0.8261	82.61%
CYP2C19 inhibition	-	0.8801	88.01%
CYP2D6 inhibition	-	0.8459	84.59%
CYP1A2 inhibition	-	0.6475	64.75%
CYP2C8 inhibition	-	0.7794	77.94%
CYP inhibitory promiscuity	-	0.7423	74.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6219	62.19%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8164	81.64%
Skin irritation	-	0.7678	76.78%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5502	55.02%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5765	57.65%
skin sensitisation	-	0.8537	85.37%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7113	71.13%
Acute Oral Toxicity (c)	III	0.6011	60.11%
Estrogen receptor binding	-	0.7030	70.30%
Androgen receptor binding	+	0.5898	58.98%
Thyroid receptor binding	-	0.6428	64.28%
Glucocorticoid receptor binding	+	0.6318	63.18%
Aromatase binding	-	0.5753	57.53%
PPAR gamma	+	0.6239	62.39%
Honey bee toxicity	-	0.8908	89.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7812	78.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	96.12%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	87.04%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.13%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.50%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.31%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.16%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.02%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017413
• LOTUS: LTS0272060
• wikiData: Q104919822