3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanoic acid

Details

• Internal ID: 3997afba-5453-414f-b77e-c906dde605ba
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 3-[3-[(4-hydroxybenzenecarbothioyl)amino]propanethioylamino]propanoic acid
• SMILES (Canonical): C1=CC(=CC=C1C(=S)NCCC(=S)NCCC(=O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=S)NCCC(=S)NCCC(=O)O)O
• InChI: InChI=1S/C13H16N2O3S2/c16-10-3-1-9(2-4-10)13(20)15-7-5-11(19)14-8-6-12(17)18/h1-4,16H,5-8H2,(H,14,19)(H,15,20)(H,17,18)
• InChI Key: WAHHSQBSGKBALH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₃S₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.06023472 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9696	96.96%
Caco-2	-	0.7450	74.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5695	56.95%
P-glycoprotein inhibitior	-	0.9075	90.75%
P-glycoprotein substrate	-	0.7074	70.74%
CYP3A4 substrate	-	0.6417	64.17%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8325	83.25%
CYP3A4 inhibition	-	0.8794	87.94%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8032	80.32%
CYP2D6 inhibition	-	0.8237	82.37%
CYP1A2 inhibition	-	0.6457	64.57%
CYP2C8 inhibition	+	0.4671	46.71%
CYP inhibitory promiscuity	-	0.8567	85.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8209	82.09%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5349	53.49%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7357	73.57%
Acute Oral Toxicity (c)	III	0.6092	60.92%
Estrogen receptor binding	+	0.7635	76.35%
Androgen receptor binding	-	0.7319	73.19%
Thyroid receptor binding	+	0.7234	72.34%
Glucocorticoid receptor binding	+	0.5936	59.36%
Aromatase binding	+	0.5427	54.27%
PPAR gamma	+	0.6474	64.74%
Honey bee toxicity	-	0.9710	97.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4003	40.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.18%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.93%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.89%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	85.65%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.68%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.58%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136177006
• LOTUS: LTS0148985
• wikiData: Q105300200