Chondriamide C

Details

• Internal ID: 6805e5e5-e939-41ca-9252-c0c17eb54f23
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: (E)-3-(1H-indol-3-yl)-N-[(Z)-2-(1H-indol-3-yl)ethenyl]prop-2-enamide
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)C=CC(=O)NC=CC3=CNC4=CC=CC=C43
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)N/C=C\C3=CNC4=CC=CC=C43
• InChI: InChI=1S/C21H17N3O/c25-21(10-9-15-13-23-19-7-3-1-5-17(15)19)22-12-11-16-14-24-20-8-4-2-6-18(16)20/h1-14,23-24H,(H,22,25)/b10-9+,12-11-
• InChI Key: UEIGNTNIVBVSQQ-PVHUKWJHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₇N₃O
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.137162174 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 1
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL456733
• (E)-3-(1H-indol-3-yl)-N-[(Z)-2-(1H-indol-3-yl)ethenyl]prop-2-enamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.5591	55.91%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.5128	51.28%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9325	93.25%
P-glycoprotein inhibitior	-	0.5905	59.05%
P-glycoprotein substrate	-	0.8845	88.45%
CYP3A4 substrate	+	0.5259	52.59%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8453	84.53%
CYP3A4 inhibition	+	0.6317	63.17%
CYP2C9 inhibition	+	0.6391	63.91%
CYP2C19 inhibition	-	0.6285	62.85%
CYP2D6 inhibition	-	0.5455	54.55%
CYP1A2 inhibition	+	0.7602	76.02%
CYP2C8 inhibition	-	0.6859	68.59%
CYP inhibitory promiscuity	+	0.9145	91.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4644	46.44%
Eye corrosion	-	0.9722	97.22%
Eye irritation	-	0.6607	66.07%
Skin irritation	-	0.7347	73.47%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3633	36.33%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6794	67.94%
Acute Oral Toxicity (c)	III	0.5886	58.86%
Estrogen receptor binding	+	0.9354	93.54%
Androgen receptor binding	+	0.6940	69.40%
Thyroid receptor binding	-	0.5199	51.99%
Glucocorticoid receptor binding	+	0.7542	75.42%
Aromatase binding	+	0.7919	79.19%
PPAR gamma	+	0.7494	74.94%
Honey bee toxicity	-	0.9035	90.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6513	65.13%

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	97.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.05%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.67%	94.73%
CHEMBL1829	O15379	Histone deacetylase 3	83.52%	95.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.11%	94.62%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.85%	81.14%
CHEMBL4208	P20618	Proteasome component C5	81.85%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10336561
• LOTUS: LTS0131248
• wikiData: Q105270947