(2E,4E,6E,8E)-9-(1,3-dimethyl-2H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenamide

Details

• Internal ID: a0958a47-209d-48a0-94fe-1499b4cc3aa0
• Taxonomy: Organoheterocyclic compounds > Azolines > Imidazolines
• IUPAC Name: (2E,4E,6E,8E)-9-(1,3-dimethyl-2H-imidazol-4-yl)-N-[(3S,4R)-4-methyl-2-oxohexan-3-yl]nona-2,4,6,8-tetraenamide
• InChI: InChI=1S/C21H31N3O2/c1-6-17(2)21(18(3)25)22-20(26)14-12-10-8-7-9-11-13-19-15-23(4)16-24(19)5/h7-15,17,21H,6,16H2,1-5H3,(H,22,26)/b9-7+,10-8+,13-11+,14-12+/t17-,21+/m1/s1
• InChI Key: GQBNCARFPBZUBK-VIWCBNIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₁N₃O₂
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.24162724 g/mol
• Topological Polar Surface Area (TPSA): 52.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.5055	50.55%
Blood Brain Barrier	+	0.9320	93.20%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5826	58.26%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8098	80.98%
BSEP inhibitior	+	0.8448	84.48%
P-glycoprotein inhibitior	+	0.5950	59.50%
P-glycoprotein substrate	-	0.5416	54.16%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	-	0.8081	80.81%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.8207	82.07%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.6967	69.67%
CYP2D6 inhibition	-	0.8659	86.59%
CYP1A2 inhibition	-	0.6154	61.54%
CYP2C8 inhibition	-	0.9080	90.80%
CYP inhibitory promiscuity	-	0.7097	70.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.8743	87.43%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8872	88.72%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6177	61.77%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	-	0.4792	47.92%
Androgen receptor binding	-	0.5311	53.11%
Thyroid receptor binding	+	0.6343	63.43%
Glucocorticoid receptor binding	-	0.7187	71.87%
Aromatase binding	+	0.6389	63.89%
PPAR gamma	-	0.5506	55.06%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7774	77.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.39%	89.34%
CHEMBL4208	P20618	Proteasome component C5	89.68%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.94%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.59%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.41%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187711
• LOTUS: LTS0052547
• wikiData: Q105015295