(19-Ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) hexanoate

Details

• Internal ID: e12721bf-0d43-4ac0-8688-4c77972a5e6b
• Taxonomy: Alkaloids and derivatives > Camptothecins
• IUPAC Name: (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) hexanoate
• InChI: InChI=1S/C26H26N2O5/c1-3-5-6-11-22(29)33-26(4-2)19-13-21-23-17(12-16-9-7-8-10-20(16)27-23)14-28(21)24(30)18(19)15-32-25(26)31/h7-10,12-13H,3-6,11,14-15H2,1-2H3
• InChI Key: SFRPDRJJDGZBBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆N₂O₅
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18417193 g/mol
• Topological Polar Surface Area (TPSA): 85.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	-	0.7960	79.60%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4657	46.57%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9676	96.76%
P-glycoprotein inhibitior	+	0.7788	77.88%
P-glycoprotein substrate	-	0.6862	68.62%
CYP3A4 substrate	+	0.6771	67.71%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	+	0.7517	75.17%
CYP2C9 inhibition	-	0.6951	69.51%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.6429	64.29%
CYP2C8 inhibition	+	0.6133	61.33%
CYP inhibitory promiscuity	+	0.6986	69.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9641	96.41%
Skin irritation	-	0.8223	82.23%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4185	41.85%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8950	89.50%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7685	76.85%
Acute Oral Toxicity (c)	III	0.6702	67.02%
Estrogen receptor binding	+	0.8542	85.42%
Androgen receptor binding	+	0.7620	76.20%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.7928	79.28%
Aromatase binding	+	0.7154	71.54%
PPAR gamma	+	0.6804	68.04%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6404	64.04%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	98.38%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.99%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	97.80%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.60%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.99%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.00%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL3891	P07384	Calpain 1	80.50%	93.04%

Plants that contains it

• Camptotheca acuminata

Cross-Links

• PubChem: 163007581
• LOTUS: LTS0073427
• wikiData: Q105251980