methyl (1R,12R,13Z,18R)-13-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

Details

• Internal ID: 9f60c5b8-31d9-440f-b1a9-d5aa8b2f6bc5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: methyl (1R,12R,13Z,18R)-13-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
• InChI: InChI=1S/C21H24N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,18H,9-12H2,1-3H3/b13-4+/t14-,18-,20-,21?/m0/s1
• InChI Key: OVWZWXBYBKIZDC-NNKGCTEYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₃
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.17869263 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.8535	85.35%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6286	62.86%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6944	69.44%
P-glycoprotein inhibitior	-	0.4922	49.22%
P-glycoprotein substrate	-	0.5442	54.42%
CYP3A4 substrate	+	0.6487	64.87%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.6657	66.57%
CYP2C9 inhibition	-	0.7774	77.74%
CYP2C19 inhibition	-	0.6885	68.85%
CYP2D6 inhibition	-	0.6661	66.61%
CYP1A2 inhibition	-	0.6550	65.50%
CYP2C8 inhibition	-	0.5902	59.02%
CYP inhibitory promiscuity	-	0.7667	76.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9831	98.31%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6778	67.78%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5523	55.23%
skin sensitisation	-	0.8450	84.50%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4699	46.99%
Acute Oral Toxicity (c)	III	0.6036	60.36%
Estrogen receptor binding	+	0.6197	61.97%
Androgen receptor binding	+	0.7363	73.63%
Thyroid receptor binding	+	0.5387	53.87%
Glucocorticoid receptor binding	+	0.6743	67.43%
Aromatase binding	-	0.5370	53.70%
PPAR gamma	+	0.5286	52.86%
Honey bee toxicity	-	0.8257	82.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9350	93.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.17%	99.23%
CHEMBL5028	O14672	ADAM10	86.56%	97.50%
CHEMBL4208	P20618	Proteasome component C5	84.96%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.37%	93.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.45%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.90%	95.83%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.79%	85.14%

Plants that contains it

• Alstonia macrophylla

Cross-Links

• PubChem: 101288404
• LOTUS: LTS0103895
• wikiData: Q104252026