N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine

Details

• Internal ID: 84abcd0b-c472-4b8a-870f-7783c6c4d4cf
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines
• IUPAC Name: N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine
• InChI: InChI=1S/C15H19ClN4/c1-19(2)10-11-20(15-17-8-3-9-18-15)12-13-4-6-14(16)7-5-13/h3-9H,10-12H2,1-2H3
• InChI Key: PALIVARNCODQMJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClN₄
• Molecular Weight: 290.79 g/mol
• Exact Mass: 290.1298243 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 4
• 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	+	0.9735	97.35%
Caco-2	+	0.9017	90.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4993	49.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8379	83.79%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.8097	80.97%
CYP3A4 substrate	+	0.5872	58.72%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	+	0.4862	48.62%
CYP3A4 inhibition	-	0.9444	94.44%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	+	0.5630	56.30%
CYP2D6 inhibition	+	0.7463	74.63%
CYP1A2 inhibition	+	0.6462	64.62%
CYP2C8 inhibition	-	0.7039	70.39%
CYP inhibitory promiscuity	-	0.6645	66.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5877	58.77%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.6834	68.34%
Skin corrosion	-	0.8991	89.91%
Ames mutagenesis	-	0.8754	87.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7623	76.23%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8061	80.61%
Respiratory toxicity	+	0.9778	97.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7739	77.39%
Acute Oral Toxicity (c)	III	0.7838	78.38%
Estrogen receptor binding	+	0.5722	57.22%
Androgen receptor binding	-	0.7294	72.94%
Thyroid receptor binding	+	0.6264	62.64%
Glucocorticoid receptor binding	-	0.7076	70.76%
Aromatase binding	+	0.7356	73.56%
PPAR gamma	-	0.6907	69.07%
Honey bee toxicity	-	0.8310	83.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8825	88.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.90%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.38%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.15%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.31%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.70%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.72%	100.00%
CHEMBL1952	P04818	Thymidylate synthase	88.52%	93.53%
CHEMBL221	P23219	Cyclooxygenase-1	87.84%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.76%	93.81%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.01%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.66%	90.08%
CHEMBL4208	P20618	Proteasome component C5	81.70%	90.00%
CHEMBL3524	P56524	Histone deacetylase 4	80.05%	92.97%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 16207071
• LOTUS: LTS0141300
• wikiData: Q105204594