Timonacic

Details

• Internal ID: 08a5fbc2-127f-4bb7-a472-73374d4d3dee
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 1,3-thiazolidine-4-carboxylic acid
• InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
• InChI Key: DZLNHFMRPBPULJ-UHFFFAOYSA-N
• Popularity: 378 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇NO₂S
• Molecular Weight: 133.17 g/mol
• Exact Mass: 133.01974964 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -0.27
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Thiazolidine-4-carboxylic acid
• 444-27-9
• 1,3-Thiazolidine-4-carboxylic acid
• Detoxepa
• Hepalidine
• 4-THIAZOLIDINECARBOXYLIC ACID
• Thioproline
• Tiazolidin
• Heparegene
• Norgamem
• Thiaproline
• DL-Thiaproline
• 4-Carboxythiazolidine
• L-Thiazolidine-4-carboxylic acid
• Norgamen
• USAF C-1
• T-4CA
• Timonacic [INN]
• Heptaladine
• Timonacicum
• Hepaldine
• Heparegen
• Timonacico
• USAF A-3701
• DL-Thiazolidinecarboxylic acid
• Hepacom
• NSC 25855
• NSC-25855
• Acide thiazolidine-4-carboxylique
• Thiazolidinecarboxylic acid
• Acide DL thiazolidine carboxylique-4
• MFCD00128958
• E5913T3IBL
• CHEBI:64564
• Timonacic (INN)
• NSC25855
• 4-Thiazolidinecarboxylic acid, L-
• Timonacicum [INN-Latin]
• Timonacico [INN-Spanish]
• Thiazolidinecarboxylic acid (VAN)
• EINECS 207-146-6
• EINECS 242-945-3
• 4-Thiazolidinecarboxylicacid
• thiazolidin
• UNII-E5913T3IBL
• Thiazolidine-4-carboxylicacid
• Acide thiazolidine-4-carboxylique [French]
• CCRIS 8099
• Acide DL thiazolidine carboxylique-4 [French]
• L-4-Thiazolidinecarboxylic acid, 98%
• Hepacom (TN)
• TIMONACIC [MI]
• TIMONACIC [INCI]
• TIMONACIC [MART.]
• 4-thiazolidincarboxylic acid
• SCHEMBL8356
• TIMONACIC [WHO-DD]
• H-D-Thz-OH;D-Thioproline
• WLN: T5M CSTJ EVQ
• thiazolidine-4-caboxylic acid
• Thiazolidin-4-carboxylic acid
• CHEMBL358722
• DTXSID9023675
• WLN: T5M CSTJ EVQ -L
• DL-Thiazolidine-4-carboxylic acid
• HMS3264C18
• Pharmakon1600-01503320
• BCP13616
• HY-B1169
• NSC758453
• s4993
• AKOS000119343
• AKOS016040292
• racemic thiazolidine-4-carboxylic acid
• 1,3-Thiazolidine-4-carboxylic acid #
• AB03779
• AM81428
• CCG-213875
• CS-8024
• DB12856
• NSC-758453
• AS-13539
• SBI-0207087.P001
• 4-Thiazolidinecarboxylic acid, (.+/-.)-
• BB 0254773
• FT-0639201
• FT-0653153
• FT-0675152
• FT-0679172
• EN300-21404
• A18785
• D08601
• D97373
• ThiaZolidine-4-carboxylic acid (H-DL-ThZ-OH)
• AB01563202_01
• (R)-Thiazolidine-4-carboxylic acid;L-Thioproline
• A876895
• AH-232/20359048
• L(-)-Thiazolidine-4-carboxylic acid;L-Thiaproline
• SR-01000944258
• SR-01000944258-1
• Q23637400
• Z104495996

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9635	96.35%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6240	62.40%
OATP2B1 inhibitior	-	0.8382	83.82%
OATP1B1 inhibitior	+	0.9729	97.29%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9691	96.91%
P-glycoprotein inhibitior	-	0.9906	99.06%
P-glycoprotein substrate	-	0.9743	97.43%
CYP3A4 substrate	-	0.7005	70.05%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.9832	98.32%
CYP2C9 inhibition	-	0.9219	92.19%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8313	83.13%
CYP2C8 inhibition	-	0.9731	97.31%
CYP inhibitory promiscuity	-	0.9804	98.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9362	93.62%
Eye irritation	+	0.9629	96.29%
Skin irritation	-	0.7101	71.01%
Skin corrosion	-	0.8146	81.46%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8094	80.94%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5284	52.84%
Nephrotoxicity	+	0.4521	45.21%
Acute Oral Toxicity (c)	III	0.7779	77.79%
Estrogen receptor binding	-	0.9444	94.44%
Androgen receptor binding	-	0.7926	79.26%
Thyroid receptor binding	-	0.8936	89.36%
Glucocorticoid receptor binding	-	0.9183	91.83%
Aromatase binding	-	0.8698	86.98%
PPAR gamma	-	0.7477	74.77%
Honey bee toxicity	-	0.9508	95.08%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.9171	91.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.53%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.80%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.79%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.06%	97.21%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	84.89%	95.42%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.40%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.05%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.83%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 9934
• LOTUS: LTS0017339
• wikiData: Q23637400