Dysidamide C

Details

• Internal ID: b876ae68-2636-4b5c-9535-325e818acc7d
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
• IUPAC Name: (4S,5S)-5-(3,3-dichloro-2-methylpropyl)-4-hydroxy-3,3-dimethylpyrrolidin-2-one
• SMILES (Canonical): CC(CC1C(C(C(=O)N1)(C)C)O)C(Cl)Cl
• SMILES (Isomeric): CC(C[C@H]1[C@H](C(C(=O)N1)(C)C)O)C(Cl)Cl
• InChI: InChI=1S/C10H17Cl2NO2/c1-5(8(11)12)4-6-7(14)10(2,3)9(15)13-6/h5-8,14H,4H2,1-3H3,(H,13,15)/t5?,6-,7+/m0/s1
• InChI Key: LAJOJYACHKZCLJ-BOJSHJERSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇Cl₂NO₂
• Molecular Weight: 254.15 g/mol
• Exact Mass: 253.0636342 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.7076	70.76%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6231	62.31%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9327	93.27%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.8288	82.88%
CYP3A4 substrate	-	0.5718	57.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.8779	87.79%
CYP2C9 inhibition	-	0.7785	77.85%
CYP2C19 inhibition	-	0.7007	70.07%
CYP2D6 inhibition	-	0.8412	84.12%
CYP1A2 inhibition	-	0.8252	82.52%
CYP2C8 inhibition	-	0.9703	97.03%
CYP inhibitory promiscuity	-	0.6663	66.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7144	71.44%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.8568	85.68%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6460	64.60%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.7766	77.66%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5776	57.76%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	-	0.7151	71.51%
Androgen receptor binding	-	0.8174	81.74%
Thyroid receptor binding	+	0.5670	56.70%
Glucocorticoid receptor binding	-	0.6386	63.86%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	-	0.8245	82.45%
Honey bee toxicity	-	0.8158	81.58%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7963	79.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.19%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.80%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.30%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.09%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102213340
• LOTUS: LTS0162700
• wikiData: Q105148679