Dysideaproline F

Details

• Internal ID: 7d3c58ec-cc62-41fa-8842-f56f7d59cc3d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 4,4-dichloro-N-[5-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
• SMILES (Canonical): CC(CC(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)CC(C)C(Cl)Cl)CCl
• SMILES (Isomeric): CC(CC(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)CC(C)C(Cl)Cl)CCl
• InChI: InChI=1S/C19H28Cl3N3O2S/c1-12(11-20)9-15(24(3)16(26)10-13(2)17(21)22)19(27)25-7-4-5-14(25)18-23-6-8-28-18/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3
• InChI Key: TXDKKEWSLZFYHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈Cl₃N₃O₂S
• Molecular Weight: 468.90 g/mol
• Exact Mass: 467.096781 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• DTXSID301334546

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.5725	57.25%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5117	51.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8019	80.19%
P-glycoprotein inhibitior	-	0.4756	47.56%
P-glycoprotein substrate	+	0.6237	62.37%
CYP3A4 substrate	+	0.6613	66.13%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.7037	70.37%
CYP2C9 inhibition	-	0.6310	63.10%
CYP2C19 inhibition	+	0.7613	76.13%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	-	0.6202	62.02%
CYP2C8 inhibition	-	0.7262	72.62%
CYP inhibitory promiscuity	+	0.5759	57.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6067	60.67%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9851	98.51%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.8721	87.21%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6763	67.63%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8417	84.17%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5657	56.57%
Acute Oral Toxicity (c)	III	0.6609	66.09%
Estrogen receptor binding	-	0.5051	50.51%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.5904	59.04%
Glucocorticoid receptor binding	+	0.5621	56.21%
Aromatase binding	-	0.5894	58.94%
PPAR gamma	-	0.5953	59.53%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7776	77.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.64%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.34%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.46%	89.34%
CHEMBL4208	P20618	Proteasome component C5	86.25%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.05%	96.90%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.98%	99.18%
CHEMBL217	P14416	Dopamine D2 receptor	83.14%	95.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.58%	90.08%
CHEMBL3691	Q13822	Autotaxin	81.55%	96.39%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.72%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.39%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10994307
• LOTUS: LTS0249532
• wikiData: Q104246476