Pulicatin D

Details

• Internal ID: 635edeca-92cd-47be-be93-e9a69e539196
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4,5-trisubstituted thiazoles
• IUPAC Name: 2-(2-hydroxyphenyl)-5-methyl-1,3-thiazole-4-carbaldehyde
• SMILES (Canonical): CC1=C(N=C(S1)C2=CC=CC=C2O)C=O
• SMILES (Isomeric): CC1=C(N=C(S1)C2=CC=CC=C2O)C=O
• InChI: InChI=1S/C11H9NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-6,14H,1H3
• InChI Key: MJVDHWKRLKYQTC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉NO₂S
• Molecular Weight: 219.26 g/mol
• Exact Mass: 219.03539970 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1651096
• CHEBI:70587
• SCHEMBL15411346
• BDBM50335604
• Q27138919

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5607	56.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9016	90.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5579	55.79%
P-glycoprotein inhibitior	-	0.9544	95.44%
P-glycoprotein substrate	-	0.9440	94.40%
CYP3A4 substrate	-	0.5508	55.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	+	0.5802	58.02%
CYP2C19 inhibition	+	0.7415	74.15%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	+	0.8597	85.97%
CYP2C8 inhibition	-	0.5867	58.67%
CYP inhibitory promiscuity	+	0.6681	66.81%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9908	99.08%
Eye irritation	+	0.5402	54.02%
Skin irritation	-	0.7738	77.38%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7205	72.05%
Micronuclear	+	0.7174	71.74%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7906	79.06%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5992	59.92%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	+	0.5994	59.94%
Androgen receptor binding	+	0.5897	58.97%
Thyroid receptor binding	-	0.6470	64.70%
Glucocorticoid receptor binding	+	0.7929	79.29%
Aromatase binding	+	0.6748	67.48%
PPAR gamma	-	0.4905	49.05%
Honey bee toxicity	-	0.9757	97.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7077	70.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.21%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.66%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.60%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.18%	95.50%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.02%	98.11%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	87.62%	96.47%
CHEMBL308	P06493	Cyclin-dependent kinase 1	86.69%	91.73%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.23%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.76%	96.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.15%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136020620
• LOTUS: LTS0160017
• wikiData: Q27138919