Epithienamycin

Details

• Internal ID: bf107046-d88c-4329-8fe8-5e2b819e2c48
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins
• IUPAC Name: 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)
• InChI Key: WKDDRNSBRWANNC-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆N₂O₄S
• Molecular Weight: 272.32 g/mol
• Exact Mass: 272.08307817 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -0.41
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• Epithienamycin
• SCHEMBL10033983
• DTXSID401117448
• 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-aminoethyl)thio)-6-(1-hydroxyethyl)-7-oxo-,
• 3-[(2-Aminoethyl)thio]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8804	88.04%
Caco-2	-	0.6823	68.23%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4775	47.75%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9558	95.58%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.6719	67.19%
CYP3A4 substrate	-	0.5979	59.79%
CYP2C9 substrate	-	0.5915	59.15%
CYP2D6 substrate	-	0.8479	84.79%
CYP3A4 inhibition	-	0.9134	91.34%
CYP2C9 inhibition	-	0.8958	89.58%
CYP2C19 inhibition	-	0.8776	87.76%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.8804	88.04%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4842	48.42%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9947	99.47%
Skin irritation	-	0.7507	75.07%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8339	83.39%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.7034	70.34%
skin sensitisation	-	0.8586	85.86%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.6983	69.83%
Estrogen receptor binding	-	0.7930	79.30%
Androgen receptor binding	-	0.8246	82.46%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	-	0.4764	47.64%
Aromatase binding	-	0.8890	88.90%
PPAR gamma	+	0.7267	72.67%
Honey bee toxicity	-	0.9559	95.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.6750	67.50%

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	99.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.43%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.25%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.78%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.61%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.60%	89.34%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.28%	94.42%
CHEMBL4040	P28482	MAP kinase ERK2	80.29%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 124000
• LOTUS: LTS0090649
• wikiData: Q104200293