Terretrione D

Details

• Internal ID: 2380bb19-0c15-43b5-94c2-5a3f21658c43
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
• InChI: InChI=1S/C16H20N2O3/c1-10(2)13-16(21)18(3)15(20)12(14(19)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
• InChI Key: UPLLAHJXKAOMHF-STQMWFEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₃
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.14739250 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9169	91.69%
Caco-2	+	0.7920	79.20%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7714	77.14%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	-	0.6390	63.90%
P-glycoprotein inhibitior	-	0.7679	76.79%
P-glycoprotein substrate	-	0.5739	57.39%
CYP3A4 substrate	-	0.5643	56.43%
CYP2C9 substrate	-	0.6249	62.49%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.5169	51.69%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.8656	86.56%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.8682	86.82%
CYP2C8 inhibition	-	0.9454	94.54%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7710	77.10%
Carcinogenicity (trinary)	Non-required	0.6877	68.77%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9976	99.76%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8849	88.49%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8858	88.58%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7712	77.12%
Nephrotoxicity	-	0.7293	72.93%
Acute Oral Toxicity (c)	III	0.7011	70.11%
Estrogen receptor binding	-	0.5888	58.88%
Androgen receptor binding	-	0.4930	49.30%
Thyroid receptor binding	-	0.5923	59.23%
Glucocorticoid receptor binding	-	0.4760	47.60%
Aromatase binding	+	0.5586	55.86%
PPAR gamma	-	0.8217	82.17%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.5595	55.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.40%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.29%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.41%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.44%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584922
• LOTUS: LTS0047925
• wikiData: Q77378125