Ticarcillin

Details

• Internal ID: 89d12230-3af4-4c78-bdca-e565feae32ce
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChI: InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1
• InChI Key: OHKOGUYZJXTSFX-KZFFXBSXSA-N
• Popularity: 4,240 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₆S₂
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.04497858 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 34787-01-4
• Ticarcilina
• Ticarcilline
• Ticarcillinum
• Ticarcilina [INN-Spanish]
• Ticarcilline [INN-French]
• Ticarcillinum [INN-Latin]
• Ticarcillin free base
• CHEBI:9587
• Ticar
• F93UJX4SWT
• alpha-carboxy-3-thienylmethylpenicillin
• Ticarcillin (INN)
• Ticarcillin Supplement for microbiology
• 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxy-3-thienylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-
• BRL-2288
• TICARCILLIN [INN]
• (2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• (2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Ticarcillin [INN:BAN]
• (2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Ticarcillin Supplement
• EINECS 252-213-5
• UNII-F93UJX4SWT
• (2S,5R,6R)-6-(((2R)-2-CARBOXY-2-(3-THIENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID
• (2S,5R,6R)-6-{[(2R)-2-carboxy-2-(3-thienyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• TIPC
• TICARCILLIN [MI]
• Prestwick0_001067
• Prestwick1_001067
• Prestwick2_001067
• Epitope ID:120358
• TICARCILLIN [VANDF]
• CHEMBL1449
• SCHEMBL34025
• Ticillin [veterinary] (TN)
• TICARCILLIN [WHO-DD]
• SPBio_002967
• DTXSID0023668
• GTPL10928
• BRL2288
• OHKOGUYZJXTSFX-KZFFXBSXSA-N
• BDBM50103522
• Timentin (ticarcillin + clavulanate)
• AKOS015894856
• DB01607
• Ticarcillin Supplement, for microbiology
• HY-139805
• CS-0255585
• C07139
• D08593
• EN300-399797
• J-019755
• Q2601832
• (2S,5R,6R)-6-((R)-2-carboxy-2-(thiophen-3-yl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 6-(((2R)-2-CARBOXY-2-(3-THIENYL)ACETYL)AMINO)-3,3-DIMETHYL-7-OXO-, (2S,5R,6R)-
• 6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9658	96.58%
Caco-2	-	0.7880	78.80%
Blood Brain Barrier	-	1.0000	100.00%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Lysosomes	0.4787	47.87%
OATP2B1 inhibitior	-	0.8689	86.89%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8065	80.65%
P-glycoprotein inhibitior	-	0.8850	88.50%
P-glycoprotein substrate	-	0.6620	66.20%
CYP3A4 substrate	+	0.5617	56.17%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.9318	93.18%
CYP2C9 inhibition	-	0.9219	92.19%
CYP2C19 inhibition	-	0.9171	91.71%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.8764	87.64%
CYP2C8 inhibition	-	0.9589	95.89%
CYP inhibitory promiscuity	-	0.9875	98.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6750	67.50%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.7198	71.98%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6690	66.90%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.7514	75.14%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6905	69.05%
Acute Oral Toxicity (c)	IV	0.6157	61.57%
Estrogen receptor binding	-	0.8179	81.79%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.6251	62.51%
Glucocorticoid receptor binding	-	0.5768	57.68%
Aromatase binding	-	0.7672	76.72%
PPAR gamma	-	0.7017	70.17%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8848	88.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	94.92%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.48%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.32%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.89%	85.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.30%	88.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.49%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.21%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 36921
• LOTUS: LTS0110585
• wikiData: Q2601832