5-(4-Aminobutyl)-1,5-diazacyclohenicosane-6,14-dione

Details

• Internal ID: b0a6182d-c827-40d1-ab9a-42406c34b32c
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 5-(4-aminobutyl)-1,5-diazacyclohenicosane-6,14-dione
• InChI: InChI=1S/C23H45N3O2/c24-17-10-12-20-26-21-13-19-25-18-11-6-2-4-8-15-22(27)14-7-3-1-5-9-16-23(26)28/h25H,1-21,24H2
• InChI Key: AEAOJRNQWFGMNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₅N₃O₂
• Molecular Weight: 395.60 g/mol
• Exact Mass: 395.35117769 g/mol
• Topological Polar Surface Area (TPSA): 75.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 5-(4-AMINOBUTYL)-1,5-DIAZACYCLOHENICOSANE-6,14-DIONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9390	93.90%
Caco-2	-	0.8217	82.17%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5716	57.16%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9560	95.60%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6259	62.59%
P-glycoprotein inhibitior	-	0.7445	74.45%
P-glycoprotein substrate	-	0.7089	70.89%
CYP3A4 substrate	-	0.5546	55.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6937	69.37%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.9364	93.64%
CYP2C19 inhibition	-	0.9008	90.08%
CYP2D6 inhibition	-	0.8651	86.51%
CYP1A2 inhibition	-	0.9364	93.64%
CYP2C8 inhibition	-	0.9708	97.08%
CYP inhibitory promiscuity	-	0.9860	98.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5425	54.25%
Eye corrosion	-	0.9574	95.74%
Eye irritation	-	0.4830	48.30%
Skin irritation	-	0.7279	72.79%
Skin corrosion	-	0.8466	84.66%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3635	36.35%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.9269	92.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7621	76.21%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	-	0.6438	64.38%
Androgen receptor binding	-	0.5813	58.13%
Thyroid receptor binding	+	0.5816	58.16%
Glucocorticoid receptor binding	-	0.7282	72.82%
Aromatase binding	-	0.5464	54.64%
PPAR gamma	-	0.5483	54.83%
Honey bee toxicity	-	0.9604	96.04%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	95.20%	80.71%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL4581	P52732	Kinesin-like protein 1	92.22%	93.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.00%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.15%	99.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.97%	91.11%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.63%	85.00%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	83.38%	93.90%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.31%	91.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.50%	93.40%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.15%	90.24%

Plants that contains it

• Oncinotis tenuiloba

Cross-Links

• PubChem: 15215099
• LOTUS: LTS0217875
• wikiData: Q104909924