Jbir-111

Details

• Internal ID: 8b9f80fe-289f-443c-bf01-a66d96831e1e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid
• InChI: InChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/b11-6+,14-12+/t15-,21?/m1/s1
• InChI Key: VTYVYDJWZOWXEE-CQETWIIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈N₂O₅
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.19982200 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• RefChem:923900
• CHEBI:202727
• 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6658	66.58%
Caco-2	-	0.6053	60.53%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6894	68.94%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9374	93.74%
P-glycoprotein inhibitior	-	0.5402	54.02%
P-glycoprotein substrate	-	0.5509	55.09%
CYP3A4 substrate	+	0.5456	54.56%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.7778	77.78%
CYP2C19 inhibition	-	0.7246	72.46%
CYP2D6 inhibition	-	0.8568	85.68%
CYP1A2 inhibition	-	0.8227	82.27%
CYP2C8 inhibition	-	0.7074	70.74%
CYP inhibitory promiscuity	-	0.9554	95.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6736	67.36%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4280	42.80%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6765	67.65%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.7211	72.11%
Androgen receptor binding	+	0.6556	65.56%
Thyroid receptor binding	+	0.5831	58.31%
Glucocorticoid receptor binding	-	0.6002	60.02%
Aromatase binding	+	0.5734	57.34%
PPAR gamma	+	0.7633	76.33%
Honey bee toxicity	-	0.9005	90.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8807	88.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.34%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	93.14%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	92.67%	92.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.32%	99.17%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	90.05%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.50%	89.34%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.07%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.87%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.96%	93.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.73%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584646
• LOTUS: LTS0043070
• wikiData: Q77373167