Abenquine B1

Details

• Internal ID: 228302fb-2190-475d-9e86-f4653b685a8f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid
• InChI: InChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1
• InChI Key: CXNQOKVLMZBVSF-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.12157168 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.13
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8980	89.80%
Caco-2	-	0.8491	84.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8177	81.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7181	71.81%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.6682	66.82%
CYP3A4 substrate	-	0.5574	55.74%
CYP2C9 substrate	+	0.7965	79.65%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.8000	80.00%
CYP2C9 inhibition	-	0.7995	79.95%
CYP2C19 inhibition	-	0.8258	82.58%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.9439	94.39%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.9348	93.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6486	64.86%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9540	95.40%
Skin irritation	-	0.8022	80.22%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7946	79.46%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5584	55.84%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6156	61.56%
Acute Oral Toxicity (c)	III	0.5761	57.61%
Estrogen receptor binding	-	0.6700	67.00%
Androgen receptor binding	+	0.5191	51.91%
Thyroid receptor binding	-	0.6376	63.76%
Glucocorticoid receptor binding	-	0.6659	66.59%
Aromatase binding	-	0.4874	48.74%
PPAR gamma	+	0.5608	56.08%
Honey bee toxicity	-	0.9724	97.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9273	92.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	93.36%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.52%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.99%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.86%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.92%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.60%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.44%	96.00%
CHEMBL268	P43235	Cathepsin K	83.28%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.37%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.41%	94.33%
CHEMBL3308	P55212	Caspase-6	80.29%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56834467
• LOTUS: LTS0058429
• wikiData: Q77517889