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

Details

• Internal ID: 051cf31f-7003-4c1c-a1c1-039742505ae5
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 7-(3-hydroxypropyl)-10,11-dioxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
• SMILES (Canonical): C1C(N(C2=CC(=O)C(=O)C3=C2C1=CN3)CCCO)C(=O)O
• SMILES (Isomeric): C1C(N(C2=CC(=O)C(=O)C3=C2C1=CN3)CCCO)C(=O)O
• InChI: InChI=1S/C14H14N2O5/c17-3-1-2-16-8-5-10(18)13(19)12-11(8)7(6-15-12)4-9(16)14(20)21/h5-6,9,15,17H,1-4H2,(H,20,21)
• InChI Key: CYYKWZKORNVJIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄N₂O₅
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.09027155 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9111	91.11%
Caco-2	-	0.5547	55.47%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8349	83.49%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7931	79.31%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	+	0.5375	53.75%
CYP3A4 substrate	+	0.5356	53.56%
CYP2C9 substrate	-	0.5931	59.31%
CYP2D6 substrate	-	0.7796	77.96%
CYP3A4 inhibition	-	0.7720	77.20%
CYP2C9 inhibition	-	0.7938	79.38%
CYP2C19 inhibition	-	0.9035	90.35%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.5370	53.70%
CYP2C8 inhibition	-	0.8536	85.36%
CYP inhibitory promiscuity	-	0.6864	68.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5767	57.67%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.7514	75.14%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6280	62.80%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5015	50.15%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6118	61.18%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	-	0.7613	76.13%
Androgen receptor binding	+	0.5519	55.19%
Thyroid receptor binding	-	0.7495	74.95%
Glucocorticoid receptor binding	+	0.6355	63.55%
Aromatase binding	-	0.6247	62.47%
PPAR gamma	-	0.5312	53.12%
Honey bee toxicity	-	0.9124	91.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6996	69.96%

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	97.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.22%	95.62%
CHEMBL255	P29275	Adenosine A2b receptor	87.29%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.63%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.93%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.07%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.00%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162865722
• LOTUS: LTS0265274
• wikiData: Q104972601