10-[(1R)-2-amino-1-hydroxyethyl]-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol

Details

• Internal ID: 96f8b22a-56bc-421f-a956-478768b524da
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
• IUPAC Name: 10-[(1R)-2-amino-1-hydroxyethyl]-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol
• InChI: InChI=1S/C17H15N3O2/c18-8-14(22)11-7-13(21)17-15-10(5-6-19-17)9-3-1-2-4-12(9)20-16(11)15/h1-7,14,20-22H,8,18H2/t14-/m0/s1
• InChI Key: PZTPEBCFTKIETH-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅N₃O₂
• Molecular Weight: 293.32 g/mol
• Exact Mass: 293.116426730 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9471	94.71%
Caco-2	-	0.9002	90.02%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3853	38.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5799	57.99%
P-glycoprotein inhibitior	-	0.7922	79.22%
P-glycoprotein substrate	-	0.5700	57.00%
CYP3A4 substrate	+	0.5277	52.77%
CYP2C9 substrate	-	0.7770	77.70%
CYP2D6 substrate	+	0.3541	35.41%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.9000	90.00%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.8029	80.29%
CYP1A2 inhibition	-	0.7465	74.65%
CYP2C8 inhibition	+	0.6574	65.74%
CYP inhibitory promiscuity	-	0.8392	83.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9555	95.55%
Skin irritation	-	0.8029	80.29%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6243	62.43%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8394	83.94%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9361	93.61%
Acute Oral Toxicity (c)	III	0.6198	61.98%
Estrogen receptor binding	+	0.8943	89.43%
Androgen receptor binding	+	0.6864	68.64%
Thyroid receptor binding	+	0.7267	72.67%
Glucocorticoid receptor binding	+	0.8840	88.40%
Aromatase binding	+	0.8595	85.95%
PPAR gamma	+	0.9304	93.04%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.32%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.16%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.66%	89.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	91.64%	93.24%
CHEMBL1951	P21397	Monoamine oxidase A	91.58%	91.49%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.24%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.96%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.33%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.14%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	88.05%	97.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.08%	91.71%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.72%	93.81%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.16%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.44%	96.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.13%	82.86%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.42%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.65%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.31%	83.10%
CHEMBL2885	P07451	Carbonic anhydrase III	80.22%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163094999
• LOTUS: LTS0164989
• wikiData: Q105217117