Malasseziazole A

Details

• Internal ID: c03fb401-88d1-4d1b-a4ba-a08965e9b66d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 2-(5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid
• InChI: InChI=1S/C20H12N2O3/c23-19(20(24)25)17-16-11-6-2-4-8-14(11)21-15(16)9-12-10-5-1-3-7-13(10)22-18(12)17/h1-9,21-22H,(H,24,25)
• InChI Key: WHEPTQIRTYUHFN-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂N₂O₃
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.08479225 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 2-(5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid
• 2-(5h,11H-indolo(3,2-b)carbazol-6-yl)-2-oxoacetate
• 2-{5h,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetate
• 2-(5,11-dihydroindolo(3,2-b)carbazol-12-yl)-2-oxoacetic acid
• RefChem:155361
• 454222-43-6
• Malabetaeziazole A
• CHEBI:204507

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.6381	63.81%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7453	74.53%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5142	51.42%
P-glycoprotein inhibitior	-	0.8249	82.49%
P-glycoprotein substrate	-	0.9143	91.43%
CYP3A4 substrate	-	0.5569	55.69%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	-	0.7652	76.52%
CYP2C9 inhibition	-	0.6285	62.85%
CYP2C19 inhibition	-	0.7543	75.43%
CYP2D6 inhibition	-	0.8722	87.22%
CYP1A2 inhibition	+	0.6480	64.80%
CYP2C8 inhibition	+	0.4737	47.37%
CYP inhibitory promiscuity	-	0.7833	78.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8873	88.73%
Carcinogenicity (trinary)	Non-required	0.5989	59.89%
Eye corrosion	-	0.9933	99.33%
Eye irritation	+	0.5708	57.08%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7537	75.37%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9161	91.61%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8532	85.32%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7551	75.51%
Androgen receptor binding	+	0.7427	74.27%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.7690	76.90%
Aromatase binding	+	0.7727	77.27%
PPAR gamma	+	0.8952	89.52%
Honey bee toxicity	-	0.9472	94.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6745	67.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.54%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	87.96%	97.00%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.28%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.99%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.23%	94.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.76%	95.56%

Plants that contains it

• Salvia clevelandii
• Xanthium strumarium

Cross-Links

• PubChem: 10131461
• NPASS: NPC278625
• LOTUS: LTS0204918
• wikiData: Q77386277