pseudoaeruginosin NS2

Details

• Internal ID: 62596415-7b8a-4c28-8839-ac6eda55c9b5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: (2S,4S)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide
• InChI: InChI=1S/C27H44N6O5/c1-3-4-5-8-24(36)32-22(15-19-9-11-21(35)12-10-19)26(38)33-16-18(2)14-23(33)25(37)31-20(17-34)7-6-13-30-27(28)29/h9-12,18,20,22-23,34-35H,3-8,13-17H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18-,20?,22-,23-/m0/s1
• InChI Key: FWZWNDYYSSVPMN-JLWWHIBLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄N₆O₅
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.33731853 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 15

Synonyms

• DTXSID801319549

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9603	96.03%
Caco-2	-	0.8720	87.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5331	53.31%
OATP2B1 inhibitior	-	0.7226	72.26%
OATP1B1 inhibitior	+	0.8726	87.26%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8781	87.81%
P-glycoprotein inhibitior	+	0.6828	68.28%
P-glycoprotein substrate	+	0.8504	85.04%
CYP3A4 substrate	+	0.6796	67.96%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	-	0.8598	85.98%
CYP2C9 inhibition	-	0.8467	84.67%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.8814	88.14%
CYP1A2 inhibition	-	0.8853	88.53%
CYP2C8 inhibition	+	0.5351	53.51%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6382	63.82%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5486	54.86%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5596	55.96%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5089	50.89%
Acute Oral Toxicity (c)	III	0.6495	64.95%
Estrogen receptor binding	+	0.6065	60.65%
Androgen receptor binding	+	0.5748	57.48%
Thyroid receptor binding	+	0.5215	52.15%
Glucocorticoid receptor binding	+	0.5967	59.67%
Aromatase binding	+	0.5651	56.51%
PPAR gamma	+	0.5728	57.28%
Honey bee toxicity	-	0.8653	86.53%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5558	55.58%
Fish aquatic toxicity	+	0.8030	80.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.97%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.04%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.90%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.62%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.13%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.98%	96.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.13%	93.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.44%	82.69%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.97%	92.08%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	92.73%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	92.34%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	92.13%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.10%	97.23%
CHEMBL3837	P07711	Cathepsin L	91.56%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	91.34%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.88%	95.89%
CHEMBL2535	P11166	Glucose transporter	90.40%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.07%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.95%	92.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	87.46%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.35%	100.00%
CHEMBL4608	P33032	Melanocortin receptor 5	86.12%	97.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.77%	98.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.12%	96.00%
CHEMBL4644	P41968	Melanocortin receptor 3	83.99%	99.52%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.71%	93.56%
CHEMBL236	P41143	Delta opioid receptor	83.60%	99.35%
CHEMBL249	P25103	Neurokinin 1 receptor	83.43%	99.17%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.35%	96.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.77%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.55%	82.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.84%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.55%	97.64%
CHEMBL299	P17252	Protein kinase C alpha	81.24%	98.03%
CHEMBL3891	P07384	Calpain 1	81.20%	93.04%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.87%	97.29%
CHEMBL2319	P06870	Kallikrein 1	80.49%	90.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683669
• LOTUS: LTS0224231
• wikiData: Q104203021