14-Oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,15,17,19-octaene-21-carbaldehyde

Details

• Internal ID: b277d1cb-c535-4bcd-8480-e89e0d0f94ae
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,15,17,19-octaene-21-carbaldehyde
• SMILES (Canonical): C1C=C2C3=CC=CC=C3NC2=C4N1C(=O)C5=CC=CC=C5N4C=O
• SMILES (Isomeric): C1C=C2C3=CC=CC=C3NC2=C4N1C(=O)C5=CC=CC=C5N4C=O
• InChI: InChI=1S/C19H13N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-9,11,20H,10H2
• InChI Key: JCVNMLBSENPIIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₃N₃O₂
• Molecular Weight: 315.30 g/mol
• Exact Mass: 315.100776666 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7852	78.52%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7802	78.02%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7316	73.16%
BSEP inhibitior	+	0.9421	94.21%
P-glycoprotein inhibitior	-	0.6637	66.37%
P-glycoprotein substrate	-	0.7602	76.02%
CYP3A4 substrate	+	0.6116	61.16%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.8186	81.86%
CYP2C9 inhibition	-	0.5050	50.50%
CYP2C19 inhibition	-	0.6205	62.05%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	+	0.6104	61.04%
CYP2C8 inhibition	-	0.7344	73.44%
CYP inhibitory promiscuity	+	0.5964	59.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5607	56.07%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.8040	80.40%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5417	54.17%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8906	89.06%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7254	72.54%
Acute Oral Toxicity (c)	III	0.5076	50.76%
Estrogen receptor binding	+	0.9265	92.65%
Androgen receptor binding	+	0.5860	58.60%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	+	0.8247	82.47%
Aromatase binding	+	0.8780	87.80%
PPAR gamma	+	0.8854	88.54%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8293	82.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.15%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.52%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.51%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	87.21%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.16%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.73%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.22%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.55%	96.67%

Plants that contains it

• Zanthoxylum integrifoliolum

Cross-Links

• PubChem: 162870744
• LOTUS: LTS0203756
• wikiData: Q105125160