15-Hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

Details

• Internal ID: f777abce-7084-4df6-acff-8f0a6194eea2
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 15-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
• SMILES (Canonical): C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)O
• SMILES (Isomeric): C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)O
• InChI: InChI=1S/C15H20N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,4-5,10-12,15,18H,2-3,6-9H2
• InChI Key: ZOODLPNNEYPMNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.8738	87.38%
Blood Brain Barrier	+	0.8361	83.61%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8530	85.30%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8616	86.16%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.6633	66.33%
CYP3A4 substrate	+	0.5559	55.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6662	66.62%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.8883	88.83%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	+	0.7018	70.18%
CYP2C8 inhibition	-	0.9016	90.16%
CYP inhibitory promiscuity	-	0.5055	50.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9703	97.03%
Skin irritation	-	0.7574	75.74%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.6828	68.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4796	47.96%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.6704	67.04%
Estrogen receptor binding	-	0.6301	63.01%
Androgen receptor binding	+	0.5700	57.00%
Thyroid receptor binding	-	0.5314	53.14%
Glucocorticoid receptor binding	+	0.6515	65.15%
Aromatase binding	-	0.6484	64.84%
PPAR gamma	-	0.5182	51.82%
Honey bee toxicity	-	0.8661	86.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.9333	93.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.54%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.01%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.30%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.24%	93.99%
CHEMBL238	Q01959	Dopamine transporter	81.29%	95.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	80.58%	97.98%

Plants that contains it

• Solanum dulcamara
• Sophora flavescens

Cross-Links

• PubChem: 5318343
• NPASS: NPC241069
• LOTUS: LTS0242507
• wikiData: Q105380607