3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1-[2-oxo-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4H-cyclopenta[b]indol-1-yl]-4H-cyclopenta[b]indol-2-one

Details

• Internal ID: 2579b49d-862c-4924-9f72-e6c4ab6c3bdc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1-[2-oxo-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4H-cyclopenta[b]indol-1-yl]-4H-cyclopenta[b]indol-2-one
• InChI: InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,37-38H
• InChI Key: UKHVKOPXBMEBTD-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₀N₂O₄
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.14230712 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8728	87.28%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7355	73.55%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9004	90.04%
P-glycoprotein inhibitior	+	0.6373	63.73%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	+	0.5282	52.82%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.6085	60.85%
CYP2C9 inhibition	+	0.8666	86.66%
CYP2C19 inhibition	+	0.7068	70.68%
CYP2D6 inhibition	-	0.5463	54.63%
CYP1A2 inhibition	+	0.9230	92.30%
CYP2C8 inhibition	-	0.7248	72.48%
CYP inhibitory promiscuity	+	0.9282	92.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.5075	50.75%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.7389	73.89%
Skin irritation	-	0.8151	81.51%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6973	69.73%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5981	59.81%
skin sensitisation	-	0.8903	89.03%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5416	54.16%
Acute Oral Toxicity (c)	III	0.4740	47.40%
Estrogen receptor binding	+	0.7899	78.99%
Androgen receptor binding	+	0.9317	93.17%
Thyroid receptor binding	-	0.4932	49.32%
Glucocorticoid receptor binding	+	0.6429	64.29%
Aromatase binding	-	0.4889	48.89%
PPAR gamma	+	0.7567	75.67%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9571	95.71%

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	96.70%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	88.84%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.95%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.89%	94.62%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	82.05%	81.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.56%	94.08%
CHEMBL2535	P11166	Glucose transporter	80.77%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.52%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5486761
• LOTUS: LTS0164967
• wikiData: Q105274557