bis(10H-indolo[3,2-b]quinolin-11-yl)methanone

Details

• Internal ID: 80807deb-213c-4399-8eaf-687dce4be717
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Indoloquinolines
• IUPAC Name: bis(10H-indolo[3,2-b]quinolin-11-yl)methanone
• InChI: InChI=1S/C31H18N4O/c36-31(25-17-9-1-5-13-21(17)32-27-19-11-3-7-15-23(19)34-29(25)27)26-18-10-2-6-14-22(18)33-28-20-12-4-8-16-24(20)35-30(26)28/h1-16,34-35H
• InChI Key: BOMINIHNGZWSLU-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₁₈N₄O
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.14806121 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 7.28
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL3123791
• SCHEMBL30192723

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.7098	70.98%
Blood Brain Barrier	+	0.7629	76.29%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7445	74.45%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9127	91.27%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.9334	93.34%
CYP3A4 substrate	-	0.5711	57.11%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.5639	56.39%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.8295	82.95%
CYP2D6 inhibition	-	0.5201	52.01%
CYP1A2 inhibition	+	0.9095	90.95%
CYP2C8 inhibition	+	0.5639	56.39%
CYP inhibitory promiscuity	+	0.7126	71.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6876	68.76%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6640	66.40%
Skin irritation	-	0.6664	66.64%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4813	48.13%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4777	47.77%
Acute Oral Toxicity (c)	III	0.7239	72.39%
Estrogen receptor binding	+	0.9028	90.28%
Androgen receptor binding	+	0.8929	89.29%
Thyroid receptor binding	+	0.7249	72.49%
Glucocorticoid receptor binding	+	0.8108	81.08%
Aromatase binding	+	0.7670	76.70%
PPAR gamma	+	0.8493	84.93%
Honey bee toxicity	-	0.9618	96.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7485	74.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.47%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.21%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	91.77%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.79%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.78%	96.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.51%	89.44%
CHEMBL255	P29275	Adenosine A2b receptor	83.35%	98.59%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.04%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.43%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.99%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.77%	94.08%

Plants that contains it

• Cryptolepis sanguinolenta
• Wisteria brachybotrys

Cross-Links

• PubChem: 10600127
• NPASS: NPC102067
• LOTUS: LTS0076461
• wikiData: Q104939314