Aeruginosin NAL3

Details

• Internal ID: 7049f7a5-0f30-43ea-b62b-4787687c8ce1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: (2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C32H50N6O6/c1-2-3-4-5-6-9-29(42)37-26(17-21-10-13-24(40)14-11-21)31(44)38-27-19-25(41)15-12-22(27)18-28(38)30(43)36-23(20-39)8-7-16-35-32(33)34/h10-11,13-14,20,22-23,25-28,40-41H,2-9,12,15-19H2,1H3,(H,36,43)(H,37,42)(H4,33,34,35)/t22-,23?,25?,26-,27-,28-/m0/s1
• InChI Key: VXNDIAFIQMKCRY-NOSOXJMZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀N₆O₆
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.37918334 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 17

Synonyms

• DTXSID901047816

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	-	0.8876	88.76%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5911	59.11%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8274	82.74%
P-glycoprotein inhibitior	+	0.7125	71.25%
P-glycoprotein substrate	+	0.8927	89.27%
CYP3A4 substrate	+	0.7209	72.09%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7590	75.90%
CYP3A4 inhibition	-	0.7546	75.46%
CYP2C9 inhibition	-	0.8110	81.10%
CYP2C19 inhibition	-	0.7391	73.91%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.8858	88.58%
CYP2C8 inhibition	+	0.6403	64.03%
CYP inhibitory promiscuity	-	0.9086	90.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5515	55.15%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5840	58.40%
skin sensitisation	-	0.8682	86.82%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7105	71.05%
Acute Oral Toxicity (c)	III	0.6511	65.11%
Estrogen receptor binding	+	0.6937	69.37%
Androgen receptor binding	+	0.6387	63.87%
Thyroid receptor binding	-	0.5324	53.24%
Glucocorticoid receptor binding	+	0.5925	59.25%
Aromatase binding	+	0.6220	62.20%
PPAR gamma	+	0.6633	66.33%
Honey bee toxicity	-	0.8122	81.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7310	73.10%
Fish aquatic toxicity	+	0.9341	93.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.66%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.65%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.69%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.22%	91.81%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.79%	93.10%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.79%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.28%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	92.77%	100.00%
CHEMBL4072	P07858	Cathepsin B	92.37%	93.67%
CHEMBL3891	P07384	Calpain 1	91.87%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	91.85%	91.19%
CHEMBL230	P35354	Cyclooxygenase-2	91.54%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.12%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.58%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	89.30%	95.38%
CHEMBL204	P00734	Thrombin	89.24%	96.01%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.17%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.69%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.23%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.97%	96.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.91%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.27%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.17%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.17%	82.69%
CHEMBL2535	P11166	Glucose transporter	87.15%	98.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.93%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.55%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.67%	97.21%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.21%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	83.12%	83.82%
CHEMBL249	P25103	Neurokinin 1 receptor	82.81%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.45%	97.50%
CHEMBL236	P41143	Delta opioid receptor	81.78%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.52%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683746
• LOTUS: LTS0213446
• wikiData: Q105298594