CID 10598806

Details

• Internal ID: ce7058e7-4b9a-4703-8fa1-830c4c71ab4a
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• InChI: InChI=1S/C24H37N3O4/c1-4-18-10-6-7-13-23(31-18)15-17-11-12-19-20(21(28)29-5-2)24(14-8-9-16(3)30-24)26-22(25-23)27(17)19/h6,10,16-20H,4-5,7-9,11-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20-,23+,24-/m0/s1
• InChI Key: TUPLOUKUQUZSMN-FAYUQCSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇N₃O₄
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.27840667 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	-	0.5617	56.17%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3990	39.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7958	79.58%
P-glycoprotein inhibitior	+	0.6458	64.58%
P-glycoprotein substrate	+	0.5460	54.60%
CYP3A4 substrate	+	0.6757	67.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.6479	64.79%
CYP2C9 inhibition	-	0.7287	72.87%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.8008	80.08%
CYP2C8 inhibition	+	0.5698	56.98%
CYP inhibitory promiscuity	-	0.6197	61.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6248	62.48%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9773	97.73%
Skin irritation	-	0.7792	77.92%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4452	44.52%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6451	64.51%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5769	57.69%
Acute Oral Toxicity (c)	III	0.6207	62.07%
Estrogen receptor binding	+	0.7611	76.11%
Androgen receptor binding	+	0.6565	65.65%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.7435	74.35%
Aromatase binding	+	0.6317	63.17%
PPAR gamma	+	0.5762	57.62%
Honey bee toxicity	-	0.7606	76.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9569	95.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.58%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.24%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.11%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.99%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.60%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.92%	98.95%
CHEMBL202	P00374	Dihydrofolate reductase	80.24%	89.92%
CHEMBL4208	P20618	Proteasome component C5	80.18%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10598806
• LOTUS: LTS0252592
• wikiData: Q105264933