N-[5-[[4-[(5-amino-1-hydroxypentyl)amino]-2-hydroxybutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

Details

• Internal ID: 0151348b-3028-4435-aaaa-3fd43a74d58c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: N-[5-[[4-[(5-amino-1-hydroxypentyl)amino]-2-hydroxybutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide
• SMILES (Canonical): C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)C(CCNC(CCCCN)O)O)O)O
• SMILES (Isomeric): C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)C(CCNC(CCCCN)O)O)O)O
• InChI: InChI=1S/C23H48N6O7/c24-13-4-1-7-17-28(35)22(33)11-10-21(32)26-15-6-2-8-18-29(36)23(34)19(30)12-16-27-20(31)9-3-5-14-25/h19-20,27,30-31,35-36H,1-18,24-25H2,(H,26,32)
• InChI Key: BFSNRLWOLWFUJL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₈N₆O₇
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.35844789 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.59
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7250	72.50%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6703	67.03%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5147	51.47%
P-glycoprotein inhibitior	-	0.4760	47.60%
P-glycoprotein substrate	+	0.6441	64.41%
CYP3A4 substrate	+	0.6194	61.94%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.7705	77.05%
CYP3A4 inhibition	-	0.7904	79.04%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.8203	82.03%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8714	87.14%
CYP2C8 inhibition	-	0.8243	82.43%
CYP inhibitory promiscuity	-	0.9603	96.03%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5105	51.05%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6014	60.14%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5643	56.43%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7515	75.15%
Acute Oral Toxicity (c)	III	0.6053	60.53%
Estrogen receptor binding	+	0.6780	67.80%
Androgen receptor binding	+	0.6459	64.59%
Thyroid receptor binding	+	0.6436	64.36%
Glucocorticoid receptor binding	+	0.6167	61.67%
Aromatase binding	+	0.5764	57.64%
PPAR gamma	+	0.5758	57.58%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6532	65.32%
Fish aquatic toxicity	-	0.9339	93.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.65%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.22%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.10%	97.29%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.72%	93.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.34%	96.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.82%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	87.45%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.39%	90.24%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.03%	92.26%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.64%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	86.51%	93.18%
CHEMBL1255126	O15151	Protein Mdm4	85.51%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.09%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.51%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.44%	97.23%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	84.24%	95.55%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.01%	89.33%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.95%	93.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.83%	96.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.78%	97.21%
CHEMBL1900	P15121	Aldose reductase	82.50%	92.38%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.24%	96.67%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	82.07%	81.58%
CHEMBL221	P23219	Cyclooxygenase-1	82.01%	90.17%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.93%	97.34%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%
CHEMBL299	P17252	Protein kinase C alpha	80.82%	98.03%
CHEMBL3629	P68400	Casein kinase II alpha	80.47%	98.89%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.39%	82.86%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.16%	86.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.09%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163107439
• LOTUS: LTS0146366
• wikiData: Q104934809