N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

Details

• Internal ID: 5e14b207-fd19-484f-a87d-802157ee8742
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
• IUPAC Name: N-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• SMILES (Canonical): C1=CC(=C(C=C1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCN=C(N)N)N
• SMILES (Isomeric): C1=CC(=C(C=C1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCN=C(N)N)N
• InChI: InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)
• InChI Key: FTNICLJXPYLDAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂N₁₀O₆
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.40712942 g/mol
• Topological Polar Surface Area (TPSA): 285.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.26
• H-Bond Acceptor: 10
• H-Bond Donor: 11
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8243	82.43%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7422	74.22%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7567	75.67%
P-glycoprotein inhibitior	+	0.7276	72.76%
P-glycoprotein substrate	+	0.7839	78.39%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6921	69.21%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.9281	92.81%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9911	99.11%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6930	69.30%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.7505	75.05%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5448	54.48%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6056	60.56%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6865	68.65%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.6963	69.63%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.6353	63.53%
Honey bee toxicity	-	0.8636	86.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5137	51.37%
Fish aquatic toxicity	-	0.7016	70.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.22%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.92%	90.20%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.18%	91.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.56%	90.71%
CHEMBL236	P41143	Delta opioid receptor	92.18%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.21%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL3891	P07384	Calpain 1	90.76%	93.04%
CHEMBL2535	P11166	Glucose transporter	90.35%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	90.05%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.04%	96.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.84%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.63%	93.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.19%	82.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.36%	90.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.11%	95.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.98%	85.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.89%	91.81%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.40%	92.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.32%	95.00%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	83.00%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.95%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.82%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.13%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.93%	97.29%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.77%	96.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.57%	91.19%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.26%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.03%	95.89%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.73%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13964898
• LOTUS: LTS0264544
• wikiData: Q105001163