Coscinamide B

Details

• Internal ID: 9954ddd7-8513-4c32-abe8-86e98d8458a2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2-(1H-indol-3-yl)-N-[(E)-2-(1H-indol-3-yl)ethenyl]-2-oxoacetamide
• InChI: InChI=1S/C20H15N3O2/c24-19(16-12-23-18-8-4-2-6-15(16)18)20(25)21-10-9-13-11-22-17-7-3-1-5-14(13)17/h1-12,22-23H,(H,21,25)/b10-9+
• InChI Key: GHIXWSKNNGMWRO-MDZDMXLPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₅N₃O₂
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.116426730 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• NSC719986
• CHEMBL4174398
• NSC-719986

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.5820	58.20%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.5952	59.52%
OATP2B1 inhibitior	-	0.7227	72.27%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9409	94.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8442	84.42%
P-glycoprotein inhibitior	-	0.7302	73.02%
P-glycoprotein substrate	-	0.8910	89.10%
CYP3A4 substrate	+	0.5112	51.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.6701	67.01%
CYP2C9 inhibition	+	0.6418	64.18%
CYP2C19 inhibition	-	0.5242	52.42%
CYP2D6 inhibition	-	0.8130	81.30%
CYP1A2 inhibition	+	0.7081	70.81%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	+	0.8902	89.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.4895	48.95%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9601	96.01%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3941	39.41%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9215	92.15%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6546	65.46%
Acute Oral Toxicity (c)	III	0.5624	56.24%
Estrogen receptor binding	+	0.9038	90.38%
Androgen receptor binding	+	0.7239	72.39%
Thyroid receptor binding	-	0.5839	58.39%
Glucocorticoid receptor binding	+	0.7506	75.06%
Aromatase binding	+	0.7570	75.70%
PPAR gamma	+	0.6757	67.57%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5671	56.71%

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	97.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.52%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.95%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.27%	83.10%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	83.55%	81.14%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.17%	83.82%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.64%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.52%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.92%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5352104
• LOTUS: LTS0244639
• wikiData: Q105008553