Marinoquinoline C

Details

• Internal ID: 249527fc-7486-4901-8588-ca53e3aa7885
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: 4-benzyl-3H-pyrrolo[2,3-c]quinoline
• InChI: InChI=1S/C18H14N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-18)14-8-4-5-9-16(14)20-17/h1-11,19H,12H2
• InChI Key: PWTJJPSHOLKBPE-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂
• Molecular Weight: 258.30 g/mol
• Exact Mass: 258.115698455 g/mol
• Topological Polar Surface Area (TPSA): 28.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 4-Benzyl-3H-pyrrolo[2,3-c]quinoline
• 4-benzyl-3H-pyrrolo(2,3-c)quinoline
• RefChem:155869
• CHEBI:67841
• CHEMBL1773679
• SCHEMBL16431081
• BDBM50603969
• NSC784747
• NSC-784747
• Q27136317

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5980	59.80%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6030	60.30%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8972	89.72%
P-glycoprotein inhibitior	-	0.8288	82.88%
P-glycoprotein substrate	-	0.7895	78.95%
CYP3A4 substrate	-	0.5759	57.59%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	+	0.4031	40.31%
CYP3A4 inhibition	+	0.6193	61.93%
CYP2C9 inhibition	-	0.6399	63.99%
CYP2C19 inhibition	-	0.5130	51.30%
CYP2D6 inhibition	+	0.9078	90.78%
CYP1A2 inhibition	+	0.9038	90.38%
CYP2C8 inhibition	+	0.7496	74.96%
CYP inhibitory promiscuity	+	0.7155	71.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7685	76.85%
Eye corrosion	-	0.9764	97.64%
Eye irritation	+	0.6237	62.37%
Skin irritation	+	0.5065	50.65%
Skin corrosion	-	0.9070	90.70%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6870	68.70%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7556	75.56%
skin sensitisation	-	0.8174	81.74%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7704	77.04%
Acute Oral Toxicity (c)	III	0.7285	72.85%
Estrogen receptor binding	+	0.9669	96.69%
Androgen receptor binding	+	0.6446	64.46%
Thyroid receptor binding	+	0.7677	76.77%
Glucocorticoid receptor binding	+	0.8162	81.62%
Aromatase binding	+	0.9648	96.48%
PPAR gamma	+	0.9078	90.78%
Honey bee toxicity	-	0.8126	81.26%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	-	0.5701	57.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.15%	95.50%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.22%	92.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.17%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	85.40%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.89%	94.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.31%	95.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.70%	87.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52952004
• LOTUS: LTS0041844
• wikiData: Q27136317