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

Details

• Internal ID: a313faa7-635d-4268-9de0-0c7362984943
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 7-(3-aminopropyl)-10-imino-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
• InChI: InChI=1S/C14H16N4O3/c15-2-1-3-18-9-5-8(16)13(19)12-11(9)7(6-17-12)4-10(18)14(20)21/h5-6,10,16-17H,1-4,15H2,(H,20,21)
• InChI Key: YWHLKDWCYSERAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₄O₃
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.12224039 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): 0.23
• 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	+	0.8269	82.69%
Caco-2	-	0.7790	77.90%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5947	59.47%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7400	74.00%
P-glycoprotein inhibitior	-	0.9625	96.25%
P-glycoprotein substrate	+	0.6455	64.55%
CYP3A4 substrate	+	0.5294	52.94%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.7335	73.35%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.7619	76.19%
CYP1A2 inhibition	-	0.6133	61.33%
CYP2C8 inhibition	-	0.7751	77.51%
CYP inhibitory promiscuity	-	0.7075	70.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9641	96.41%
Skin irritation	-	0.7512	75.12%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5626	56.26%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8264	82.64%
Acute Oral Toxicity (c)	III	0.5802	58.02%
Estrogen receptor binding	-	0.5433	54.33%
Androgen receptor binding	+	0.5803	58.03%
Thyroid receptor binding	-	0.5770	57.70%
Glucocorticoid receptor binding	+	0.7219	72.19%
Aromatase binding	-	0.6018	60.18%
PPAR gamma	+	0.6703	67.03%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7997	79.97%

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	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.53%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.46%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	90.24%	80.71%
CHEMBL4581	P52732	Kinesin-like protein 1	90.16%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	87.27%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.40%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163043133
• LOTUS: LTS0043274
• wikiData: Q105366630