Aniflorine

Details

• Internal ID: 3e17f63f-ff2c-45c5-be47-fd2fd961f3ce
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• InChI: InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1
• InChI Key: HSGFCNFPJXZBFJ-HXUWFJFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁N₃O₃
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.15829154 g/mol
• Topological Polar Surface Area (TPSA): 65.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 29048-81-5
• (3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• C10635
• AC1L9DKK
• CHEBI:2730
• DTXSID20331989
• Q27105789

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7765	77.65%
Blood Brain Barrier	+	0.6605	66.05%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8200	82.00%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6779	67.79%
BSEP inhibitior	+	0.7625	76.25%
P-glycoprotein inhibitior	+	0.6262	62.62%
P-glycoprotein substrate	+	0.5336	53.36%
CYP3A4 substrate	+	0.7147	71.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7509	75.09%
CYP3A4 inhibition	+	0.7171	71.71%
CYP2C9 inhibition	-	0.6578	65.78%
CYP2C19 inhibition	-	0.5074	50.74%
CYP2D6 inhibition	-	0.7045	70.45%
CYP1A2 inhibition	+	0.6800	68.00%
CYP2C8 inhibition	-	0.7361	73.61%
CYP inhibitory promiscuity	-	0.5591	55.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5856	58.56%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5065	50.65%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5071	50.71%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6108	61.08%
Acute Oral Toxicity (c)	III	0.5832	58.32%
Estrogen receptor binding	+	0.8292	82.92%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.8052	80.52%
Glucocorticoid receptor binding	+	0.7758	77.58%
Aromatase binding	+	0.7267	72.67%
PPAR gamma	+	0.6515	65.15%
Honey bee toxicity	-	0.8956	89.56%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.6390	63.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.00%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.76%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.54%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.31%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.90%	93.99%
CHEMBL2535	P11166	Glucose transporter	88.99%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.46%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.74%	96.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.12%	96.25%
CHEMBL5028	O14672	ADAM10	81.67%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.54%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.27%	94.75%

Plants that contains it

• Anisotes sessiliflorus

Cross-Links

• PubChem: 442881
• LOTUS: LTS0038230
• wikiData: Q27105789