CID 163019433

Details

• Internal ID: 9d70dbfd-800f-45aa-a639-7fdaa98b86ca
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CCN5C(CCC(C5C4)C)F)S(=O)C3)C6=COC=C6
• SMILES (Isomeric): CC1CCC(N2C1CCC3(C2)CC4(CCN5C(CCC(C5C4)C)F)S(=O)C3)C6=COC=C6
• InChI: InChI=1S/C26H39FN2O2S/c1-18-3-5-22(20-8-12-31-14-20)29-16-25(9-7-21(18)29)15-26(32(30)17-25)10-11-28-23(13-26)19(2)4-6-24(28)27/h8,12,14,18-19,21-24H,3-7,9-11,13,15-17H2,1-2H3
• InChI Key: LABHUFNTQHNECT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₉FN₂O₂S
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.27162783 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 4
• 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	+	0.9929	99.29%
Caco-2	-	0.6555	65.55%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6333	63.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8017	80.17%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	-	0.4502	45.02%
P-glycoprotein substrate	+	0.6278	62.78%
CYP3A4 substrate	+	0.6834	68.34%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	+	0.3484	34.84%
CYP3A4 inhibition	-	0.7590	75.90%
CYP2C9 inhibition	-	0.7567	75.67%
CYP2C19 inhibition	-	0.5164	51.64%
CYP2D6 inhibition	-	0.7954	79.54%
CYP1A2 inhibition	-	0.7545	75.45%
CYP2C8 inhibition	+	0.5265	52.65%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9650	96.50%
Skin irritation	-	0.7575	75.75%
Skin corrosion	-	0.8989	89.89%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8826	88.26%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6431	64.31%
skin sensitisation	-	0.8036	80.36%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7330	73.30%
Acute Oral Toxicity (c)	III	0.5884	58.84%
Estrogen receptor binding	+	0.8353	83.53%
Androgen receptor binding	+	0.6703	67.03%
Thyroid receptor binding	+	0.5685	56.85%
Glucocorticoid receptor binding	+	0.5739	57.39%
Aromatase binding	+	0.7041	70.41%
PPAR gamma	+	0.5658	56.58%
Honey bee toxicity	-	0.8010	80.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9577	95.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.36%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.47%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.37%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.88%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.68%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.76%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.73%	91.11%

Plants that contains it

• Nuphar lutea

Cross-Links

• PubChem: 163019433
• LOTUS: LTS0196748
• wikiData: Q105148546