10-Dechlorodysideathiazole

Details

• Internal ID: d4291a46-258c-4e70-b829-8cf303c1691d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (3S)-4,4-dichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide
• SMILES (Canonical): CC(CC(C1=NC=CS1)NC(=O)CC(C)C(Cl)Cl)C(Cl)(Cl)Cl
• SMILES (Isomeric): C[C@@H](C[C@@H](C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)/t7-,8-,9-/m0/s1
• InChI Key: UITZQFPPPVQMTF-CIUDSAMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇Cl₅N₂OS
• Molecular Weight: 426.60 g/mol
• Exact Mass: 425.947473 g/mol
• Topological Polar Surface Area (TPSA): 70.20 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• (2S,5S,7S)-10-Dechlorodysideathiazole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.6354	63.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5223	52.23%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5327	53.27%
P-glycoprotein inhibitior	-	0.8620	86.20%
P-glycoprotein substrate	-	0.6402	64.02%
CYP3A4 substrate	+	0.5352	53.52%
CYP2C9 substrate	-	0.5617	56.17%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	+	0.5339	53.39%
CYP2C9 inhibition	-	0.5905	59.05%
CYP2C19 inhibition	+	0.7192	71.92%
CYP2D6 inhibition	-	0.7421	74.21%
CYP1A2 inhibition	+	0.5922	59.22%
CYP2C8 inhibition	-	0.7833	78.33%
CYP inhibitory promiscuity	+	0.7470	74.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6938	69.38%
Carcinogenicity (trinary)	Non-required	0.5797	57.97%
Eye corrosion	-	0.9587	95.87%
Eye irritation	-	0.9803	98.03%
Skin irritation	-	0.7177	71.77%
Skin corrosion	-	0.8573	85.73%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6793	67.93%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.8089	80.89%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7646	76.46%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5227	52.27%
Acute Oral Toxicity (c)	III	0.4676	46.76%
Estrogen receptor binding	+	0.6849	68.49%
Androgen receptor binding	-	0.4905	49.05%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	+	0.7454	74.54%
Aromatase binding	+	0.5765	57.65%
PPAR gamma	+	0.5404	54.04%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4467	44.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.95%	89.34%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.56%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.44%	96.90%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.99%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.70%	100.00%
CHEMBL4208	P20618	Proteasome component C5	88.68%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL240	Q12809	HERG	84.31%	89.76%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.28%	92.29%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.87%	98.05%
CHEMBL2535	P11166	Glucose transporter	82.51%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.33%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.63%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	80.37%	90.17%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 101657396
• NPASS: NPC48827
• LOTUS: LTS0168870
• wikiData: Q105273578