N-(4-aminobutyl)-N,N'-bis(3-aminopropyl)-N'-[4-(3-aminopropylamino)butyl]hexadecanediamide

Details

• Internal ID: 1814eecb-fe39-42f6-9a8c-18d39cbae88f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(4-aminobutyl)-N,N'-bis(3-aminopropyl)-N'-[4-(3-aminopropylamino)butyl]hexadecanediamide
• SMILES (Canonical): C(CCCCCCCC(=O)N(CCCCNCCCN)CCCN)CCCCCCC(=O)N(CCCCN)CCCN
• SMILES (Isomeric): C(CCCCCCCC(=O)N(CCCCNCCCN)CCCN)CCCCCCC(=O)N(CCCCN)CCCN
• InChI: InChI=1S/C33H71N7O2/c34-22-13-15-28-39(30-18-24-36)32(41)20-11-9-7-5-3-1-2-4-6-8-10-12-21-33(42)40(31-19-25-37)29-16-14-26-38-27-17-23-35/h38H,1-31,34-37H2
• InChI Key: PYUMAHZSGBCCOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₇₁N₇O₂
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.56692453 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6828	68.28%
Caco-2	-	0.8428	84.28%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5783	57.83%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7176	71.76%
P-glycoprotein inhibitior	+	0.6105	61.05%
P-glycoprotein substrate	+	0.5245	52.45%
CYP3A4 substrate	-	0.5066	50.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7035	70.35%
CYP3A4 inhibition	-	0.9128	91.28%
CYP2C9 inhibition	-	0.9314	93.14%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.8044	80.44%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6324	63.24%
Eye corrosion	-	0.8752	87.52%
Eye irritation	-	0.8210	82.10%
Skin irritation	-	0.7059	70.59%
Skin corrosion	-	0.8388	83.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.9143	91.43%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4651	46.51%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	+	0.6039	60.39%
Androgen receptor binding	-	0.4931	49.31%
Thyroid receptor binding	+	0.5965	59.65%
Glucocorticoid receptor binding	-	0.4754	47.54%
Aromatase binding	+	0.6255	62.55%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.9568	95.68%

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	96.79%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.66%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.26%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.85%	97.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.75%	95.00%
CHEMBL1829	O15379	Histone deacetylase 3	87.69%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.93%	95.17%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.92%	94.01%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.80%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.52%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	81.53%	100.00%

Plants that contains it

• Oncinotis tenuiloba

Cross-Links

• PubChem: 11767166
• LOTUS: LTS0259328
• wikiData: Q105216796