(5R,6R)-3-[(E)-2-acetamidoethenyl]sulinyl-7-oxo-6-(2-sulooxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Details

• Internal ID: 98044392-4cbb-4246-b5d2-ec8777b17aa3
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems
• IUPAC Name: (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfinyl-7-oxo-6-(2-sulfooxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C14H18N2O9S2/c1-7(17)15-4-5-26(21)9-6-8-10(14(2,3)25-27(22,23)24)12(18)16(8)11(9)13(19)20/h4-5,8,10H,6H2,1-3H3,(H,15,17)(H,19,20)(H,22,23,24)/b5-4+/t8-,10+,26?/m1/s1
• InChI Key: GOODEIVATWULQD-RTURPLSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₉S₂
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.04537250 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• SCHEMBL11035083

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8717	87.17%
Caco-2	-	0.8037	80.37%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3886	38.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8395	83.95%
P-glycoprotein inhibitior	-	0.7923	79.23%
P-glycoprotein substrate	-	0.5193	51.93%
CYP3A4 substrate	+	0.5946	59.46%
CYP2C9 substrate	-	0.8079	80.79%
CYP2D6 substrate	-	0.8825	88.25%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	-	0.7303	73.03%
CYP2C19 inhibition	-	0.6988	69.88%
CYP2D6 inhibition	-	0.8734	87.34%
CYP1A2 inhibition	-	0.7245	72.45%
CYP2C8 inhibition	-	0.8069	80.69%
CYP inhibitory promiscuity	-	0.9182	91.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7196	71.96%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9721	97.21%
Eye irritation	-	0.9604	96.04%
Skin irritation	-	0.7581	75.81%
Skin corrosion	-	0.9017	90.17%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6101	61.01%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.8334	83.34%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6613	66.13%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	-	0.5607	56.07%
Androgen receptor binding	-	0.5483	54.83%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	+	0.6863	68.63%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	+	0.5649	56.49%
Honey bee toxicity	-	0.7801	78.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9591	95.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.49%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	92.19%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.74%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.59%	93.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.83%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.25%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.39%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.65%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.06%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444036
• LOTUS: LTS0068884
• wikiData: Q105014288