3-methyl-N-[2-methyl-12-(3-methylbut-2-enoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]but-2-enamide

Details

• Internal ID: 7a1ac590-8ccc-46f4-9c73-4be83494765f
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: 3-methyl-N-[2-methyl-12-(3-methylbut-2-enoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]but-2-enamide
• SMILES (Canonical): CC1C2=C(CCC3=C1N=C(N3)NC(=O)C=C(C)C)NC(=N2)NC(=O)C=C(C)C
• SMILES (Isomeric): CC1C2=C(CCC3=C1N=C(N3)NC(=O)C=C(C)C)NC(=N2)NC(=O)C=C(C)C
• InChI: InChI=1S/C20H26N6O2/c1-10(2)8-15(27)23-19-21-13-6-7-14-18(12(5)17(13)25-19)26-20(22-14)24-16(28)9-11(3)4/h8-9,12H,6-7H2,1-5H3,(H2,21,23,25,27)(H2,22,24,26,28)
• InChI Key: CHNPTBHUXVPMAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₆O₂
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.21172409 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.5903	59.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5762	57.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9501	95.01%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8104	81.04%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6778	67.78%
P-glycoprotein inhibitior	+	0.5757	57.57%
P-glycoprotein substrate	-	0.7285	72.85%
CYP3A4 substrate	-	0.5412	54.12%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5983	59.83%
CYP2C19 inhibition	-	0.5716	57.16%
CYP2D6 inhibition	-	0.8618	86.18%
CYP1A2 inhibition	-	0.5263	52.63%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	+	0.5513	55.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5308	53.08%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9509	95.09%
Skin irritation	-	0.7961	79.61%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5906	59.06%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6030	60.30%
Acute Oral Toxicity (c)	III	0.6241	62.41%
Estrogen receptor binding	+	0.5478	54.78%
Androgen receptor binding	+	0.7061	70.61%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	-	0.5597	55.97%
Aromatase binding	+	0.5991	59.91%
PPAR gamma	+	0.7058	70.58%
Honey bee toxicity	-	0.9515	95.15%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7872	78.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.58%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.52%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.06%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.59%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15815824
• LOTUS: LTS0248119
• wikiData: Q104959062