(6S)-18-oxo-2,7,11,13-tetrazapentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(17),3,13,15-tetraene-6-carboxylic acid

Details

• Internal ID: 838d11f5-f99c-4898-8740-08b37bdeee2c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: (6S)-18-oxo-2,7,11,13-tetrazapentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(17),3,13,15-tetraene-6-carboxylic acid
• SMILES (Canonical): C1CN2C(CC3=CNC4=C3C2=C5C1NCN=C5C4=O)C(=O)O
• SMILES (Isomeric): C1CN2[C@@H](CC3=CNC4=C3C2=C5C1NCN=C5C4=O)C(=O)O
• InChI: InChI=1S/C15H14N4O3/c20-14-11-9-6(4-16-11)3-8(15(21)22)19-2-1-7-10(13(9)19)12(14)18-5-17-7/h4,7-8,16-17H,1-3,5H2,(H,21,22)/t7?,8-/m0/s1
• InChI Key: BWNDFVAUUSWIHO-MQWKRIRWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄N₄O₃
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.10659032 g/mol
• Topological Polar Surface Area (TPSA): 97.80 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9520	95.20%
Caco-2	-	0.8019	80.19%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8099	80.99%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7629	76.29%
P-glycoprotein inhibitior	-	0.9607	96.07%
P-glycoprotein substrate	-	0.5465	54.65%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.7791	77.91%
CYP3A4 inhibition	-	0.7960	79.60%
CYP2C9 inhibition	-	0.7588	75.88%
CYP2C19 inhibition	-	0.8276	82.76%
CYP2D6 inhibition	-	0.7159	71.59%
CYP1A2 inhibition	-	0.5104	51.04%
CYP2C8 inhibition	-	0.7790	77.90%
CYP inhibitory promiscuity	-	0.7628	76.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6366	63.66%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9519	95.19%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8280	82.80%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6484	64.84%
Acute Oral Toxicity (c)	III	0.5676	56.76%
Estrogen receptor binding	-	0.6713	67.13%
Androgen receptor binding	+	0.6387	63.87%
Thyroid receptor binding	-	0.6183	61.83%
Glucocorticoid receptor binding	+	0.6027	60.27%
Aromatase binding	-	0.6862	68.62%
PPAR gamma	+	0.6509	65.09%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.7278	72.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.24%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.72%	99.23%
CHEMBL217	P14416	Dopamine D2 receptor	88.92%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.33%	96.39%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.42%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102382551
• LOTUS: LTS0209405
• wikiData: Q55846129