4-[(Dimethylazaniumyl)amino]-4-oxobutanoate

Details

• Internal ID: 2a10cc5c-8333-45ea-b68d-e195bacfbe8a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
• IUPAC Name: 4-[(dimethylazaniumyl)amino]-4-oxobutanoate
• SMILES (Canonical): C[NH+](C)NC(=O)CCC(=O)[O-]
• SMILES (Isomeric): C[NH+](C)NC(=O)CCC(=O)[O-]
• InChI: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
• InChI Key: NOQGZXFMHARMLW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₃
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.08479225 g/mol
• Topological Polar Surface Area (TPSA): 73.70 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -3.31
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5907	59.07%
Caco-2	+	0.6004	60.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7606	76.06%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9840	98.40%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9365	93.65%
CYP3A4 substrate	-	0.6527	65.27%
CYP2C9 substrate	+	0.5873	58.73%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.9442	94.42%
CYP2C9 inhibition	-	0.8881	88.81%
CYP2C19 inhibition	-	0.9019	90.19%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.8945	89.45%
CYP2C8 inhibition	-	0.9742	97.42%
CYP inhibitory promiscuity	-	0.9921	99.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4490	44.90%
Eye corrosion	-	0.9610	96.10%
Eye irritation	+	0.7349	73.49%
Skin irritation	-	0.7702	77.02%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7926	79.26%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9086	90.86%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.5541	55.41%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6057	60.57%
Acute Oral Toxicity (c)	III	0.4892	48.92%
Estrogen receptor binding	-	0.9597	95.97%
Androgen receptor binding	-	0.9326	93.26%
Thyroid receptor binding	-	0.8327	83.27%
Glucocorticoid receptor binding	-	0.8280	82.80%
Aromatase binding	-	0.7474	74.74%
PPAR gamma	-	0.7927	79.27%
Honey bee toxicity	-	0.8962	89.62%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.7977	79.77%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	550 nM; 550 nM	IC50; IC50	PMID: 22724510; PMID: 23964788
CHEMBL1938210	Q9Y2K7	Lysine-specific demethylase 2A	1500 nM; 1500 nM; 1500 nM	IC50; IC50; IC50	PMID: 22724510; PMID: 22724510; PMID: 23964788
CHEMBL2163177	Q6ZMT4	Lysine-specific demethylase 7	2100 nM	IC50	PMID: 22724510

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.95%	94.33%

Plants that contains it

• Chrysanthemum morifolium
• Panzerina lanata

Cross-Links

• PubChem: 72200802
• NPASS: NPC43264
• ChEMBL: CHEMBL2164243