18-Hydroxy-2,7,11,13-tetrazapentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid

Details

• Internal ID: 1a5a0f3d-11df-45a7-a990-bfeb50423a56
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 18-hydroxy-2,7,11,13-tetrazapentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
• SMILES (Canonical): C1CN2C(CC3=C4C2=C5C1NCN=C5C(=C4N=C3)O)C(=O)O
• SMILES (Isomeric): C1CN2C(CC3=C4C2=C5C1NCN=C5C(=C4N=C3)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/h4,7-8,17,20H,1-3,5H2,(H,21,22)
• InChI Key: MFSNLWAQZVAYTQ-UHFFFAOYSA-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): 97.50 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -0.45
• H-Bond Acceptor: 6
• 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	+	0.9761	97.61%
Caco-2	-	0.8253	82.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7753	77.53%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7212	72.12%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	+	0.5661	56.61%
CYP3A4 substrate	+	0.5881	58.81%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.8053	80.53%
CYP2C9 inhibition	-	0.8033	80.33%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.6283	62.83%
CYP1A2 inhibition	+	0.5183	51.83%
CYP2C8 inhibition	-	0.6849	68.49%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9553	95.53%
Skin irritation	-	0.7528	75.28%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7774	77.74%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8050	80.50%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7615	76.15%
Acute Oral Toxicity (c)	III	0.5719	57.19%
Estrogen receptor binding	-	0.6381	63.81%
Androgen receptor binding	+	0.6383	63.83%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.6042	60.42%
Aromatase binding	-	0.7409	74.09%
PPAR gamma	+	0.6949	69.49%
Honey bee toxicity	-	0.8858	88.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8602	86.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.78%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	87.59%	83.82%
CHEMBL217	P14416	Dopamine D2 receptor	87.15%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.94%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163009168
• LOTUS: LTS0127487
• wikiData: Q104171656