Essramycin

Details

• Internal ID: 26d154ef-c351-4312-880a-0de5aa37d5d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 5-methyl-2-phenacyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• InChI: InChI=1S/C14H12N4O2/c1-9-7-13(20)18-14(15-9)16-12(17-18)8-11(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16,17)
• InChI Key: OFYCCAJFLXMBKD-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂N₄O₂
• Molecular Weight: 268.27 g/mol
• Exact Mass: 268.09602564 g/mol
• Topological Polar Surface Area (TPSA): 74.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:70592
• 1032394-06-1
• 5-Methyl-2-(2-oxo-2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
• starbld0043329
• CHEMBL1642210
• SCHEMBL17481557
• Q27138924
• 5-methyl-2-phenacyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5765	57.65%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7905	79.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6698	66.98%
BSEP inhibitior	-	0.5983	59.83%
P-glycoprotein inhibitior	-	0.8483	84.83%
P-glycoprotein substrate	-	0.8677	86.77%
CYP3A4 substrate	-	0.5818	58.18%
CYP2C9 substrate	-	0.5765	57.65%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.7682	76.82%
CYP2C9 inhibition	-	0.6509	65.09%
CYP2C19 inhibition	-	0.5781	57.81%
CYP2D6 inhibition	-	0.8084	80.84%
CYP1A2 inhibition	+	0.6473	64.73%
CYP2C8 inhibition	-	0.5991	59.91%
CYP inhibitory promiscuity	-	0.6355	63.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5496	54.96%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9629	96.29%
Skin irritation	-	0.8591	85.91%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4326	43.26%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8802	88.02%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4633	46.33%
Acute Oral Toxicity (c)	III	0.5699	56.99%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.6035	60.35%
Thyroid receptor binding	-	0.4931	49.31%
Glucocorticoid receptor binding	+	0.5871	58.71%
Aromatase binding	+	0.8372	83.72%
PPAR gamma	-	0.6313	63.13%
Honey bee toxicity	-	0.9728	97.28%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8649	86.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.22%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.74%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.03%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.73%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.32%	90.00%
CHEMBL3524	P56524	Histone deacetylase 4	82.55%	92.97%
CHEMBL2535	P11166	Glucose transporter	82.50%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.90%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.58%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	81.03%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24829329
• LOTUS: LTS0209693
• wikiData: Q27138924