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

Details

• Internal ID: b74362f9-eda9-47f8-a875-2c05dff4b258
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[5-[[(2S)-5-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]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)NCCCCCNC(=O)C(CCCN)NC(=O)C(CCCN=C(N)N)N
• SMILES (Isomeric): C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN=C(N)N)N
• InChI: InChI=1S/C28H48N10O7/c29-10-4-7-20(38-25(43)19(30)6-5-13-36-28(32)33)26(44)34-11-2-1-3-12-35-27(45)21(16-23(31)41)37-24(42)14-17-8-9-18(39)15-22(17)40/h8-9,15,19-21,39-40H,1-7,10-14,16,29-30H2,(H2,31,41)(H,34,44)(H,35,45)(H,37,42)(H,38,43)(H4,32,33,36)/t19-,20+,21+/m1/s1
• InChI Key: CRZSEQMZZYKNLU-HKBOAZHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₁₀O₇
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.37074391 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -2.99
• H-Bond Acceptor: 10
• H-Bond Donor: 11
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8105	81.05%
Caco-2	-	0.8819	88.19%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7623	76.23%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7860	78.60%
P-glycoprotein inhibitior	+	0.7306	73.06%
P-glycoprotein substrate	+	0.7570	75.70%
CYP3A4 substrate	+	0.6370	63.70%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.7212	72.12%
CYP3A4 inhibition	-	0.9121	91.21%
CYP2C9 inhibition	-	0.9262	92.62%
CYP2C19 inhibition	-	0.8471	84.71%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	-	0.8142	81.42%
CYP2C8 inhibition	+	0.5733	57.33%
CYP inhibitory promiscuity	-	0.9852	98.52%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6908	69.08%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9158	91.58%
Skin irritation	-	0.7530	75.30%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7623	76.23%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6436	64.36%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6200	62.00%
Acute Oral Toxicity (c)	III	0.6596	65.96%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.7914	79.14%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	+	0.5406	54.06%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.6525	65.25%
Honey bee toxicity	-	0.8333	83.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5937	59.37%
Fish aquatic toxicity	-	0.6363	63.63%

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	99.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.22%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.52%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	97.42%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.66%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.91%	97.21%
CHEMBL236	P41143	Delta opioid receptor	94.20%	99.35%
CHEMBL2514	O95665	Neurotensin receptor 2	93.89%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	93.74%	82.86%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.32%	91.79%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.10%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.96%	96.95%
CHEMBL2535	P11166	Glucose transporter	92.45%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.35%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.87%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.01%	99.15%
CHEMBL3891	P07384	Calpain 1	90.39%	93.04%
CHEMBL4581	P52732	Kinesin-like protein 1	89.26%	93.18%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.01%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.58%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	86.51%	95.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.28%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL3776	Q14790	Caspase-8	84.78%	97.06%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.54%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.70%	91.19%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.29%	94.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.22%	82.69%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.14%	94.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.94%	98.94%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.67%	91.38%
CHEMBL3018	Q9Y5Y6	Matriptase	81.53%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.44%	90.17%

Plants that contains it

• Conchocarpus gaudichaudianus

Cross-Links

• PubChem: 162958818
• LOTUS: LTS0063622
• wikiData: Q105341421