Brocazine D

Details

• Internal ID: a1a86aa2-db3f-4600-a3e0-170256d84ca7
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: (1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15-trihydroxy-16-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
• InChI: InChI=1S/C19H22N2O8S2/c1-29-11-3-9(23)7-5-19-16(27)20-12-6(8(22)2-10(24)14(12)25)4-18(20,30-31-19)17(28)21(19)13(7)15(11)26/h6-7,10-15,24-26H,2-5H2,1H3/t6-,7-,10-,11-,12-,13-,14-,15-,18+,19+/m0/s1
• InChI Key: OQBICUASXZODNX-NCRURJJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₈S₂
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.08175801 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL3327046

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6508	65.08%
Caco-2	-	0.7654	76.54%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5783	57.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8544	85.44%
BSEP inhibitior	-	0.7838	78.38%
P-glycoprotein inhibitior	-	0.6182	61.82%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.6056	60.56%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.7872	78.72%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.7860	78.60%
CYP2C8 inhibition	-	0.9304	93.04%
CYP inhibitory promiscuity	-	0.9300	93.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5932	59.32%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9467	94.67%
Skin irritation	-	0.7572	75.72%
Skin corrosion	-	0.9188	91.88%
Ames mutagenesis	-	0.6928	69.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7413	74.13%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5014	50.14%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6398	63.98%
Acute Oral Toxicity (c)	III	0.5622	56.22%
Estrogen receptor binding	+	0.6514	65.14%
Androgen receptor binding	+	0.7331	73.31%
Thyroid receptor binding	-	0.6016	60.16%
Glucocorticoid receptor binding	-	0.5402	54.02%
Aromatase binding	+	0.5630	56.30%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.6606	66.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.3901	39.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.10%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.80%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.33%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118712034
• LOTUS: LTS0048967
• wikiData: Q105196697