N-[(1S,9S,10R)-9-[(Z)-hex-2-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl]acetamide

Details

• Internal ID: 2eac9653-0fc4-4e15-a1fd-705479e78d24
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: N-[(1S,9S,10R)-9-[(Z)-hex-2-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl]acetamide
• InChI: InChI=1S/C19H27N3O/c1-4-5-6-7-8-15-12(2)11-14-9-10-16-17(14)18(15)22-19(21-16)20-13(3)23/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,20,21,22,23)/b7-6-/t12-,14+,15+/m1/s1
• InChI Key: GKTIHKWFKVQWMT-FXGKGRFPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇N₃O
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.215412493 g/mol
• Topological Polar Surface Area (TPSA): 54.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6900	69.00%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5907	59.07%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9623	96.23%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8345	83.45%
P-glycoprotein inhibitior	-	0.5985	59.85%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6008	60.08%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.7259	72.59%
CYP2C9 inhibition	+	0.6126	61.26%
CYP2C19 inhibition	+	0.5549	55.49%
CYP2D6 inhibition	-	0.8423	84.23%
CYP1A2 inhibition	+	0.5951	59.51%
CYP2C8 inhibition	-	0.6434	64.34%
CYP inhibitory promiscuity	+	0.8544	85.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5928	59.28%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9958	99.58%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7880	78.80%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8435	84.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5546	55.46%
Acute Oral Toxicity (c)	III	0.4342	43.42%
Estrogen receptor binding	-	0.6637	66.37%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.6066	60.66%
Glucocorticoid receptor binding	+	0.6665	66.65%
Aromatase binding	-	0.5394	53.94%
PPAR gamma	+	0.6486	64.86%
Honey bee toxicity	-	0.9330	93.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.81%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.51%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.17%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.66%	91.11%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.61%	98.99%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.49%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.51%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.40%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.15%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.46%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.74%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10686683
• LOTUS: LTS0089950
• wikiData: Q105010279