5,15,19-Trihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[16.2.1.01,13.03,11.04,9.014,19]henicosa-6,8,16-triene-2,12-dione

Details

• Internal ID: 17c556dc-074e-4698-8e5c-cf58f565415a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 5,15,19-trihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[16.2.1.01,13.03,11.04,9.014,19]henicosa-6,8,16-triene-2,12-dione
• InChI: InChI=1S/C19H20N2O5S2/c1-27-18-7-9-3-2-4-10(22)13(9)20(18)16(25)19-8-17(26)12(28-19)6-5-11(23)14(17)21(19)15(18)24/h2-6,10-14,22-23,26H,7-8H2,1H3
• InChI Key: LHZMNYMJNCNKGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₅S₂
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.08136409 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.41
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9021	90.21%
Caco-2	-	0.6600	66.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5411	54.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7899	78.99%
BSEP inhibitior	-	0.8189	81.89%
P-glycoprotein inhibitior	-	0.7560	75.60%
P-glycoprotein substrate	-	0.5460	54.60%
CYP3A4 substrate	+	0.6566	65.66%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8130	81.30%
CYP3A4 inhibition	-	0.9186	91.86%
CYP2C9 inhibition	-	0.6796	67.96%
CYP2C19 inhibition	-	0.7170	71.70%
CYP2D6 inhibition	-	0.8655	86.55%
CYP1A2 inhibition	-	0.7068	70.68%
CYP2C8 inhibition	-	0.6283	62.83%
CYP inhibitory promiscuity	-	0.6774	67.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9779	97.79%
Skin irritation	-	0.7508	75.08%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5052	50.52%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8280	82.80%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.4841	48.41%
Estrogen receptor binding	+	0.6535	65.35%
Androgen receptor binding	+	0.7667	76.67%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	+	0.6626	66.26%
Aromatase binding	-	0.5403	54.03%
PPAR gamma	+	0.6032	60.32%
Honey bee toxicity	-	0.7930	79.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4648	46.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.24%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.82%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.33%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.50%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.50%	85.14%
CHEMBL240	Q12809	HERG	82.02%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56681223
• LOTUS: LTS0180182
• wikiData: Q104170959