(E,2R)-N-[N-[(E,2S)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide

Details

• Internal ID: dfd50b61-adac-4961-9ba6-66d6b0ab5957
• Taxonomy: Organic 1,3-dipolar compounds > Propargyl-type 1,3-dipolar organic compounds
• IUPAC Name: (E,2R)-N-[N-[(E,2S)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide
• SMILES (Canonical): CCC(CC(=CC)CC)C(=O)NC(=N)NC(=O)C(CC)CC(=CC)CC
• SMILES (Isomeric): CC[C@@H](C(=O)NC(=N)NC(=O)[C@H](C/C(=C/C)/CC)CC)C/C(=C/C)/CC
• InChI: InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)/b15-7+,16-9+/t17-,18+
• InChI Key: ZSZIXCDEUHZLAH-BRRKZXQSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₇N₃O₂
• Molecular Weight: 363.50 g/mol
• Exact Mass: 363.28857743 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	-	0.5210	52.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7658	76.58%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7415	74.15%
P-glycoprotein inhibitior	-	0.4602	46.02%
P-glycoprotein substrate	-	0.7075	70.75%
CYP3A4 substrate	-	0.6140	61.40%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.8142	81.42%
CYP2C9 inhibition	-	0.7273	72.73%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.8735	87.35%
CYP1A2 inhibition	-	0.7615	76.15%
CYP2C8 inhibition	-	0.9290	92.90%
CYP inhibitory promiscuity	-	0.8568	85.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5700	57.00%
Eye corrosion	-	0.9540	95.40%
Eye irritation	-	0.7823	78.23%
Skin irritation	-	0.7194	71.94%
Skin corrosion	-	0.8923	89.23%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8674	86.74%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5624	56.24%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5065	50.65%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.5961	59.61%
Androgen receptor binding	-	0.5732	57.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5502	55.02%
Aromatase binding	+	0.5681	56.81%
PPAR gamma	+	0.5653	56.53%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8462	84.62%

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	91.80%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.55%	96.95%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.02%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	83.70%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.95%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.74%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.34%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.05%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.89%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.00%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162932744
• LOTUS: LTS0119526
• wikiData: Q105382797