3-(2-Acetamidoethenylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Details

• Internal ID: c8f81cbd-0912-4ba9-9dba-0ac1d172d873
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems
• IUPAC Name: 3-(2-acetamidoethenylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)
• InChI Key: PRPNUZWHFGSGRV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₅S
• Molecular Weight: 312.34 g/mol
• Exact Mass: 312.07799279 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7505	75.05%
Caco-2	-	0.6315	63.15%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5448	54.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9446	94.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9233	92.33%
P-glycoprotein inhibitior	-	0.9726	97.26%
P-glycoprotein substrate	-	0.5947	59.47%
CYP3A4 substrate	-	0.5166	51.66%
CYP2C9 substrate	-	0.8122	81.22%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.9586	95.86%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.8101	81.01%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.8615	86.15%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.9338	93.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9822	98.22%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.5478	54.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6076	60.76%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8670	86.70%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7422	74.22%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	-	0.7845	78.45%
Androgen receptor binding	-	0.7278	72.78%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5062	50.62%
Aromatase binding	-	0.8181	81.81%
PPAR gamma	+	0.6875	68.75%
Honey bee toxicity	-	0.8941	89.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8062	80.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.10%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.07%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.80%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.74%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.82%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.64%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54204574
• LOTUS: LTS0199525
• wikiData: Q104195304