Photobactin

Details

• Internal ID: f39fbd5a-5fb5-44b4-911a-508870673b0b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides
• IUPAC Name: N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
• InChI: InChI=1S/C22H25N3O7/c1-12-17(25-22(32-12)14-7-5-9-16(27)19(14)29)21(31)24-11-3-2-10-23-20(30)13-6-4-8-15(26)18(13)28/h4-9,12,17,26-29H,2-3,10-11H2,1H3,(H,23,30)(H,24,31)
• InChI Key: TZYHZQRDONBPTB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₅N₃O₇
• Molecular Weight: 443.40 g/mol
• Exact Mass: 443.16925015 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

• SCHEMBL18285255

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6596	65.96%
Caco-2	-	0.8697	86.97%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6453	64.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5341	53.41%
P-glycoprotein inhibitior	-	0.5201	52.01%
P-glycoprotein substrate	+	0.8609	86.09%
CYP3A4 substrate	+	0.5888	58.88%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.6930	69.30%
CYP2C9 inhibition	-	0.8262	82.62%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.8320	83.20%
CYP1A2 inhibition	-	0.8335	83.35%
CYP2C8 inhibition	-	0.6621	66.21%
CYP inhibitory promiscuity	-	0.7864	78.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6969	69.69%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9695	96.95%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	+	0.5663	56.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.3942	39.42%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5446	54.46%
skin sensitisation	-	0.8494	84.94%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7908	79.08%
Acute Oral Toxicity (c)	III	0.6797	67.97%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7061	70.61%
Thyroid receptor binding	+	0.5537	55.37%
Glucocorticoid receptor binding	+	0.5529	55.29%
Aromatase binding	+	0.5435	54.35%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4148	41.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	97.99%	81.11%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.77%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.40%	87.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.95%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.88%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.98%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.57%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.34%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%
CHEMBL5028	O14672	ADAM10	80.42%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136778174
• LOTUS: LTS0060986
• wikiData: Q77520997