Didechlorodihydrodysamide C

Details

• Internal ID: d5c2b37a-1e84-4b4f-9095-45f909ca5e7a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione
• SMILES (Canonical): CC(CC1C(=O)N(C(=CC(C)C(Cl)Cl)C(=O)N1C)C)C(Cl)Cl
• SMILES (Isomeric): C[C@@H](C[C@H]1C(=O)N(/C(=C/[C@H](C)C(Cl)Cl)/C(=O)N1C)C)C(Cl)Cl
• InChI: InChI=1S/C14H20Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h5,7-8,10-12H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1
• InChI Key: HPESIQPIRSOIDD-QLRJEXERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀Cl₄N₂O₂
• Molecular Weight: 390.10 g/mol
• Exact Mass: 390.024939 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.5840	58.40%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5423	54.23%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8068	80.68%
BSEP inhibitior	-	0.7832	78.32%
P-glycoprotein inhibitior	-	0.7893	78.93%
P-glycoprotein substrate	-	0.7808	78.08%
CYP3A4 substrate	-	0.5261	52.61%
CYP2C9 substrate	+	0.6156	61.56%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.7879	78.79%
CYP2C19 inhibition	-	0.7197	71.97%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.8085	80.85%
CYP2C8 inhibition	-	0.9096	90.96%
CYP inhibitory promiscuity	-	0.7931	79.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6842	68.42%
Carcinogenicity (trinary)	Non-required	0.5867	58.67%
Eye corrosion	-	0.9670	96.70%
Eye irritation	-	0.9542	95.42%
Skin irritation	-	0.6581	65.81%
Skin corrosion	-	0.8200	82.00%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7255	72.55%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8312	83.12%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6979	69.79%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	+	0.5438	54.38%
Androgen receptor binding	-	0.4936	49.36%
Thyroid receptor binding	+	0.7775	77.75%
Glucocorticoid receptor binding	-	0.5496	54.96%
Aromatase binding	-	0.4908	49.08%
PPAR gamma	-	0.5665	56.65%
Honey bee toxicity	-	0.7835	78.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4756	47.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.56%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.31%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	83.20%	96.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.17%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.06%	89.34%
CHEMBL3869	P50281	Matrix metalloproteinase 14	82.55%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.20%	86.33%

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: 15344843
• NPASS: NPC154323
• LOTUS: LTS0056487
• wikiData: Q105031680