Abenquine C

Details

• Internal ID: 07148304-001f-45fb-99a9-ef6966ad903e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
• IUPAC Name: (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylbutanoic acid
• SMILES (Canonical): CC(C)C(C(=O)O)NC1=CC(=O)C(=CC1=O)NC(=O)C
• SMILES (Isomeric): CC(C)[C@@H](C(=O)O)NC1=CC(=O)C(=CC1=O)NC(=O)C
• InChI: InChI=1S/C13H16N2O5/c1-6(2)12(13(19)20)15-9-5-10(17)8(4-11(9)18)14-7(3)16/h4-6,12,15H,1-3H3,(H,14,16)(H,19,20)/t12-/m0/s1
• InChI Key: WXCJZGWBYDDUCO-LBPRGKRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₅
• Molecular Weight: 280.28 g/mol
• Exact Mass: 280.10592162 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL4067782

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7966	79.66%
Caco-2	-	0.7340	73.40%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8706	87.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8623	86.23%
P-glycoprotein inhibitior	-	0.9519	95.19%
P-glycoprotein substrate	-	0.8639	86.39%
CYP3A4 substrate	-	0.6000	60.00%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.7952	79.52%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.9472	94.72%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7346	73.46%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8638	86.38%
Skin irritation	-	0.7950	79.50%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8229	82.29%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6084	60.84%
skin sensitisation	-	0.8937	89.37%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7153	71.53%
Acute Oral Toxicity (c)	III	0.5363	53.63%
Estrogen receptor binding	-	0.7745	77.45%
Androgen receptor binding	-	0.5811	58.11%
Thyroid receptor binding	-	0.6665	66.65%
Glucocorticoid receptor binding	-	0.7791	77.91%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.6446	64.46%
Honey bee toxicity	-	0.9757	97.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9151	91.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.77%	83.82%
CHEMBL3308	P55212	Caspase-6	85.98%	97.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.87%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.06%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.54%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.51%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56834465
• LOTUS: LTS0027423
• wikiData: Q105314512