Acinetobactin

Details

• Internal ID: d9194d86-1d7e-4382-b335-7b725de2b0ab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-(2,3-dihydroxyphenyl)-N-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
• InChI: InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)
• InChI Key: FCWIGDCVHNNXFS-UHFFFAOYSA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₄O₅
• Molecular Weight: 346.34 g/mol
• Exact Mass: 346.12771969 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8977	89.77%
Caco-2	-	0.6364	63.64%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7431	74.31%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.8195	81.95%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7561	75.61%
BSEP inhibitior	+	0.7688	76.88%
P-glycoprotein inhibitior	-	0.6127	61.27%
P-glycoprotein substrate	+	0.5624	56.24%
CYP3A4 substrate	+	0.6386	63.86%
CYP2C9 substrate	-	0.7901	79.01%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	+	0.6530	65.30%
CYP2C9 inhibition	-	0.7230	72.30%
CYP2C19 inhibition	-	0.6359	63.59%
CYP2D6 inhibition	-	0.8459	84.59%
CYP1A2 inhibition	-	0.6440	64.40%
CYP2C8 inhibition	+	0.6174	61.74%
CYP inhibitory promiscuity	-	0.6025	60.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8022	80.22%
Carcinogenicity (trinary)	Non-required	0.5389	53.89%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9739	97.39%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5075	50.75%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8647	86.47%
Acute Oral Toxicity (c)	III	0.6374	63.74%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.6874	68.74%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7045	70.45%
Aromatase binding	+	0.5454	54.54%
PPAR gamma	-	0.6359	63.59%
Honey bee toxicity	-	0.8573	85.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7149	71.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.90%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.79%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.61%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.40%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.34%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588300
• LOTUS: LTS0229221
• wikiData: Q103818897