17927 D

Details

• Internal ID: 9ad25332-d1db-49ea-9c2b-c2b778c798a3
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins
• IUPAC Name: (2S)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChI: InChI=1S/C13H20N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8-11,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8?,9?,10?,11+/m0/s1
• InChI Key: ARJTYOGGADEZMH-ABIQKGLWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₅S
• Molecular Weight: 316.38 g/mol
• Exact Mass: 316.10929292 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.71
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9179	91.79%
Caco-2	-	0.7204	72.04%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5097	50.97%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9008	90.08%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	+	0.5827	58.27%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.8951	89.51%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.8872	88.72%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.9521	95.21%
CYP inhibitory promiscuity	-	0.9585	95.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5904	59.04%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9911	99.11%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	-	0.5978	59.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7819	78.19%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5855	58.55%
Acute Oral Toxicity (c)	III	0.6526	65.26%
Estrogen receptor binding	-	0.6554	65.54%
Androgen receptor binding	-	0.5741	57.41%
Thyroid receptor binding	+	0.5655	56.55%
Glucocorticoid receptor binding	-	0.7281	72.81%
Aromatase binding	-	0.8321	83.21%
PPAR gamma	-	0.5070	50.70%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7006	70.06%

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	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.06%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.78%	91.19%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.56%	92.12%
CHEMBL255	P29275	Adenosine A2b receptor	83.04%	98.59%
CHEMBL4208	P20618	Proteasome component C5	81.42%	90.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.32%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.29%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589042
• LOTUS: LTS0048444
• wikiData: Q104917368