Antibiotic PS 8

Details

• Internal ID: 41a5e20d-d6c0-487d-b187-5c68f7259337
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems
• IUPAC Name: 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C14H18N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h4-5,7,9,11H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+
• InChI Key: LMCMRDZMDLAQJY-SNAWJCMRSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₄S
• Molecular Weight: 310.37 g/mol
• Exact Mass: 310.09872823 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 82837-65-8
• 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• 3-((E)-2-acetamidoethenyl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
• RefChem:113128
• PS-8
• 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethenyl)thio)-6-(1-methylethyl)-7-oxo-
• SCHEMBL7536118
• CHEBI:223280
• 3-[(E)-2-acetamidoethenyl]sulanyl-7-oxo-6-propan-2-yl-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	-	0.7557	75.57%
Caco-2	-	0.5194	51.94%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5400	54.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8983	89.83%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.6134	61.34%
CYP3A4 substrate	-	0.5272	52.72%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.9324	93.24%
CYP2C9 inhibition	-	0.8045	80.45%
CYP2C19 inhibition	-	0.7878	78.78%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.8376	83.76%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7507	75.07%
Carcinogenicity (trinary)	Non-required	0.5643	56.43%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5478	54.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4405	44.05%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6906	69.06%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8023	80.23%
Acute Oral Toxicity (c)	III	0.5763	57.63%
Estrogen receptor binding	-	0.6842	68.42%
Androgen receptor binding	-	0.6810	68.10%
Thyroid receptor binding	+	0.5826	58.26%
Glucocorticoid receptor binding	+	0.5894	58.94%
Aromatase binding	-	0.7364	73.64%
PPAR gamma	+	0.7134	71.34%
Honey bee toxicity	-	0.8913	89.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9302	93.02%

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	96.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.22%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.27%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.52%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.39%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439630
• LOTUS: LTS0228779
• wikiData: Q105153868