Homocaldopentamine

Details

• Internal ID: 493f452f-a97e-467f-b79d-88b021dba0da
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
• IUPAC Name: N'-[3-[3-(3-aminopropylamino)propylamino]propyl]butane-1,4-diamine
• SMILES (Canonical): C(CCNCCCNCCCNCCCN)CN
• SMILES (Isomeric): C(CCNCCCNCCCNCCCN)CN
• InChI: InChI=1S/C13H33N5/c14-6-1-2-8-16-10-4-12-18-13-5-11-17-9-3-7-15/h16-18H,1-15H2
• InChI Key: FPTWYQKWFMIJPT-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₃₃N₅
• Molecular Weight: 259.44 g/mol
• Exact Mass: 259.27359607 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 15

Synonyms

• 84807-66-9
• 1,6-Diamino-4,8,12-triazahexadecane
• SCHEMBL3169101
• DTXSID10233867
• 1,16-diamino-4,8,12-triazahexadecane
• 1,4-Butanediamine, N-(3-((3-((3-aminopropyl)amino)propyl)amino)propyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7800	78.00%
Caco-2	-	0.6231	62.31%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.9073	90.73%
OATP2B1 inhibitior	-	0.8602	86.02%
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	-	0.9067	90.67%
P-glycoprotein inhibitior	-	0.9015	90.15%
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	+	0.8026	80.26%
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	-	0.6537	65.37%
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	-	0.7858	78.58%
Androgen receptor binding	-	0.7557	75.57%
Thyroid receptor binding	-	0.5378	53.78%
Glucocorticoid receptor binding	-	0.7331	73.31%
Aromatase binding	-	0.5976	59.76%
PPAR gamma	-	0.5761	57.61%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.5750	57.50%
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

There are no matching plants.

Cross-Links

• PubChem: 196565
• LOTUS: LTS0061467
• wikiData: Q83115540