N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide

Details

• Internal ID: d29ea2cb-4cf4-44ba-87e6-83f2e7057326
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Aminopyrimidines and derivatives
• IUPAC Name: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide
• SMILES (Canonical): CC1=NC=C(C(=N1)N)CN(C=C(CCO)SSC=C)C=O
• SMILES (Isomeric): CC1=NC=C(C(=N1)N)CN(/C=C(\CCO)/SSC=C)C=O
• InChI: InChI=1S/C13H18N4O2S2/c1-3-20-21-12(4-5-18)8-17(9-19)7-11-6-15-10(2)16-13(11)14/h3,6,8-9,18H,1,4-5,7H2,2H3,(H2,14,15,16)/b12-8+
• InChI Key: DXZBFWCUTNVBHB-XYOKQWHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₄O₂S₂
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.08711818 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• NSC-369217

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	+	0.5458	54.58%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5681	56.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8412	84.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4599	45.99%
P-glycoprotein inhibitior	-	0.8846	88.46%
P-glycoprotein substrate	-	0.6482	64.82%
CYP3A4 substrate	+	0.5507	55.07%
CYP2C9 substrate	+	0.6049	60.49%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	+	0.7879	78.79%
CYP2C9 inhibition	-	0.7761	77.61%
CYP2C19 inhibition	-	0.7663	76.63%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	-	0.7661	76.61%
CYP2C8 inhibition	-	0.5808	58.08%
CYP inhibitory promiscuity	-	0.7894	78.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5615	56.15%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9112	91.12%
Skin irritation	-	0.7424	74.24%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7435	74.35%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4932	49.32%
Acute Oral Toxicity (c)	III	0.6941	69.41%
Estrogen receptor binding	-	0.6883	68.83%
Androgen receptor binding	-	0.8320	83.20%
Thyroid receptor binding	+	0.7000	70.00%
Glucocorticoid receptor binding	+	0.7129	71.29%
Aromatase binding	+	0.5614	56.14%
PPAR gamma	+	0.7059	70.59%
Honey bee toxicity	-	0.7883	78.83%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4493	44.93%

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	96.12%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.62%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.53%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.68%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.31%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.96%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.47%	97.36%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.51%	96.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 5458875
• NPASS: NPC273703