CID 24180531

Details

• Internal ID: 9566c3b6-4a13-4935-9cda-29c9e9a595ce
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• SMILES (Canonical): CCC1C=CCCC2(O1)CC3CCC4N3C(=N2)NC5(C4)CCCC(O5)C
• SMILES (Isomeric): CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N2)N[C@]5(C4)CCC[C@H](O5)C
• InChI: InChI=1S/C21H33N3O2/c1-3-18-8-4-5-11-21(26-18)14-17-10-9-16-13-20(12-6-7-15(2)25-20)22-19(23-21)24(16)17/h4,8,15-18H,3,5-7,9-14H2,1-2H3,(H,22,23)/t15-,16-,17+,18+,20-,21+/m1/s1
• InChI Key: LZFGLWWNBKSJRY-CYGZGYCASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₃N₃O₂
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.25727730 g/mol
• Topological Polar Surface Area (TPSA): 46.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6084	60.84%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3690	36.90%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6609	66.09%
P-glycoprotein inhibitior	-	0.6957	69.57%
P-glycoprotein substrate	+	0.5505	55.05%
CYP3A4 substrate	+	0.5977	59.77%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7646	76.46%
CYP3A4 inhibition	-	0.7590	75.90%
CYP2C9 inhibition	-	0.6922	69.22%
CYP2C19 inhibition	-	0.6281	62.81%
CYP2D6 inhibition	-	0.8580	85.80%
CYP1A2 inhibition	-	0.7894	78.94%
CYP2C8 inhibition	+	0.4799	47.99%
CYP inhibitory promiscuity	-	0.7512	75.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.9789	97.89%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.8729	87.29%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4095	40.95%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5506	55.06%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7408	74.08%
Acute Oral Toxicity (c)	III	0.5527	55.27%
Estrogen receptor binding	+	0.7686	76.86%
Androgen receptor binding	+	0.6609	66.09%
Thyroid receptor binding	+	0.6188	61.88%
Glucocorticoid receptor binding	+	0.5569	55.69%
Aromatase binding	+	0.5350	53.50%
PPAR gamma	-	0.5254	52.54%
Honey bee toxicity	-	0.8594	85.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8175	81.75%

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	97.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.65%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.41%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	91.06%	89.63%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.69%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	87.68%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.48%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL325	Q13547	Histone deacetylase 1	83.40%	95.92%
CHEMBL240	Q12809	HERG	82.03%	89.76%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.49%	97.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.43%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	81.01%	89.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24180531
• LOTUS: LTS0157471
• wikiData: Q105159838