1,17-Diamino-4,9,13-triazaheptadecane

Details

• Internal ID: 0a82855e-f04e-48f5-8a28-3e371bd459c8
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
• IUPAC Name: N'-[3-[4-(3-aminopropylamino)butylamino]propyl]butane-1,4-diamine
• InChI: InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2
• InChI Key: WLHDGVSIMKQJQP-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₃₅N₅
• Molecular Weight: 273.46 g/mol
• Exact Mass: 273.28924614 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 16

Synonyms

• N'-(3-Aminopropyl)canavalmine
• SCHEMBL3165616
• CHEBI:168529
• DTXSID101152700
• (4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine
• 129225-31-6
• N'-[3-[4-(3-aminopropylamino)butylamino]propyl]butane-1,4-diamine
• N1-[3-[(4-Aminobutyl)amino]propyl]-N4-(3-aminopropyl)-1,4-butanediamine
• N~1~-{3-[(4-Aminobutyl)amino]propyl}-N~4~-(3-aminopropyl)butane-1,4-diamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7800	78.00%
Caco-2	-	0.7144	71.44%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.9073	90.73%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9678	96.78%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.8693	86.93%
P-glycoprotein substrate	-	0.5185	51.85%
CYP3A4 substrate	-	0.7343	73.43%
CYP2C9 substrate	-	0.8220	82.20%
CYP2D6 substrate	+	0.5676	56.76%
CYP3A4 inhibition	-	0.9703	97.03%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	+	0.8770	87.70%
CYP2C8 inhibition	-	0.9724	97.24%
CYP inhibitory promiscuity	-	0.9386	93.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	+	0.9900	99.00%
Eye irritation	+	0.8344	83.44%
Skin irritation	+	0.8252	82.52%
Skin corrosion	+	0.9705	97.05%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5794	57.94%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	+	0.5217	52.17%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.9513	95.13%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5628	56.28%
Acute Oral Toxicity (c)	III	0.6931	69.31%
Estrogen receptor binding	-	0.8294	82.94%
Androgen receptor binding	-	0.7406	74.06%
Thyroid receptor binding	-	0.5270	52.70%
Glucocorticoid receptor binding	-	0.7836	78.36%
Aromatase binding	-	0.6224	62.24%
PPAR gamma	-	0.5163	51.63%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.8743	87.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3492	P49721	Proteasome Macropain subunit	90.65%	90.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.40%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.35%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.97%	91.38%
CHEMBL2916	O14746	Telomerase reverse transcriptase	84.29%	90.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.82%	94.01%
CHEMBL4581	P52732	Kinesin-like protein 1	83.29%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.13%	97.29%

Plants that contains it

• Canavalia gladiata

Cross-Links

• PubChem: 10265329
• LOTUS: LTS0124556
• wikiData: Q105307960