2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide

Details

• Internal ID: 464a6756-cfde-4bf4-aed3-f4d4664f0d7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
• SMILES (Canonical): CC=C(C)C(=O)NCCCCNCCCNC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)NCCCCNCCCNC(=O)C(=CC)C
• InChI: InChI=1S/C17H31N3O2/c1-5-14(3)16(21)19-12-8-7-10-18-11-9-13-20-17(22)15(4)6-2/h5-6,18H,7-13H2,1-4H3,(H,19,21)(H,20,22)
• InChI Key: AFLSJCLCMABYAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₁N₃O₂
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.24162724 g/mol
• Topological Polar Surface Area (TPSA): 70.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8641	86.41%
Caco-2	-	0.5873	58.73%
Blood Brain Barrier	+	0.9149	91.49%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5401	54.01%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8672	86.72%
OCT2 inhibitior	-	0.7067	70.67%
BSEP inhibitior	-	0.7178	71.78%
P-glycoprotein inhibitior	-	0.7428	74.28%
P-glycoprotein substrate	-	0.5724	57.24%
CYP3A4 substrate	-	0.6023	60.23%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.8167	81.67%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.7456	74.56%
CYP2C8 inhibition	-	0.9837	98.37%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.8985	89.85%
Eye irritation	-	0.8459	84.59%
Skin irritation	-	0.7289	72.89%
Skin corrosion	-	0.9036	90.36%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4649	46.49%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7950	79.50%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6023	60.23%
Acute Oral Toxicity (c)	III	0.6870	68.70%
Estrogen receptor binding	-	0.6451	64.51%
Androgen receptor binding	-	0.7002	70.02%
Thyroid receptor binding	+	0.7543	75.43%
Glucocorticoid receptor binding	-	0.6850	68.50%
Aromatase binding	+	0.5268	52.68%
PPAR gamma	+	0.5971	59.71%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5942	59.42%

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	93.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.78%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.24%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.97%	91.24%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 73047750
• LOTUS: LTS0055630
• wikiData: Q104911316