6-Methyl-3-[6-[(2-methyl-6-methylsulfanyl-4-oxohexan-3-yl)carbamoyl]diazinane-1-carbonyl]heptanoic acid

Details

• Internal ID: 79d21366-74f2-42f7-9609-137e2b22b02a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-methyl-3-[6-[(2-methyl-6-methylsulfanyl-4-oxohexan-3-yl)carbamoyl]diazinane-1-carbonyl]heptanoic acid
• InChI: InChI=1S/C22H39N3O5S/c1-14(2)8-9-16(13-19(27)28)22(30)25-17(7-6-11-23-25)21(29)24-20(15(3)4)18(26)10-12-31-5/h14-17,20,23H,6-13H2,1-5H3,(H,24,29)(H,27,28)
• InChI Key: ZCZWTLHIYPQBNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₉N₃O₅S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.26104253 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7404	74.04%
Caco-2	-	0.7363	73.63%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7622	76.22%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6799	67.99%
P-glycoprotein inhibitior	-	0.5745	57.45%
P-glycoprotein substrate	+	0.6901	69.01%
CYP3A4 substrate	+	0.6289	62.89%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.9552	95.52%
CYP2C9 inhibition	-	0.8336	83.36%
CYP2C19 inhibition	-	0.8297	82.97%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	-	0.8422	84.22%
CYP inhibitory promiscuity	-	0.9940	99.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9520	95.20%
Skin irritation	-	0.7746	77.46%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.6344	63.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7496	74.96%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8159	81.59%
Nephrotoxicity	-	0.6256	62.56%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5662	56.62%
Thyroid receptor binding	+	0.6001	60.01%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6029	60.29%
PPAR gamma	-	0.6096	60.96%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5166	51.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	95.82%	94.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.75%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	94.46%	89.63%
CHEMBL3468	P55210	Caspase-7	94.37%	95.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.62%	93.56%
CHEMBL3776	Q14790	Caspase-8	92.89%	97.06%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.28%	92.12%
CHEMBL4801	P29466	Caspase-1	92.24%	96.85%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.61%	94.66%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.60%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.82%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.32%	96.47%
CHEMBL4073	P09237	Matrix metalloproteinase 7	89.16%	97.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.95%	97.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.78%	93.00%
CHEMBL4072	P07858	Cathepsin B	88.74%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.04%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.04%	98.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.93%	89.50%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.83%	98.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	86.45%	98.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.43%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.26%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.09%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.93%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.62%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.60%	96.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.47%	97.50%
CHEMBL2514	O95665	Neurotensin receptor 2	83.88%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.63%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.23%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.79%	93.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.28%	96.00%
CHEMBL5028	O14672	ADAM10	81.08%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.87%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.84%	90.08%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.78%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.60%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.24%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.10%	96.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.09%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85075176
• LOTUS: LTS0183843
• wikiData: Q104202298