3-[(2-Aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Details

• Internal ID: d1b13d28-ad56-4ed3-bdaf-f923b0b62e09
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenams
• IUPAC Name: 3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChI: InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)
• InChI Key: WSFRFSBEAWNRAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₂O₃S
• Molecular Weight: 230.29 g/mol
• Exact Mass: 230.07251349 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -0.50
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:132304
• Q27225525
• 3-(2-aminoethylthio)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7031	70.31%
Caco-2	-	0.7273	72.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5423	54.23%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9499	94.99%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.8403	84.03%
CYP3A4 substrate	-	0.5685	56.85%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7624	76.24%
CYP3A4 inhibition	-	0.9317	93.17%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.8683	86.83%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8452	84.52%
CYP2C8 inhibition	-	0.9441	94.41%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5803	58.03%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9837	98.37%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7805	78.05%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5065	50.65%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4625	46.25%
Acute Oral Toxicity (c)	III	0.5569	55.69%
Estrogen receptor binding	-	0.6554	65.54%
Androgen receptor binding	-	0.5992	59.92%
Thyroid receptor binding	-	0.7621	76.21%
Glucocorticoid receptor binding	-	0.6472	64.72%
Aromatase binding	-	0.8556	85.56%
PPAR gamma	+	0.5740	57.40%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.7113	71.13%

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	94.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.43%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.74%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.92%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.50%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.10%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77879312
• LOTUS: LTS0082535
• wikiData: Q27225525