2-[(3-Amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid

Details

• Internal ID: 2db60d41-dec8-4016-b922-faf2212b7ca0
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
• InChI: InChI=1S/C14H20N2O3/c1-14(2,15)9-12(17)16-11(13(18)19)8-10-6-4-3-5-7-10/h3-7,11H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)
• InChI Key: KUJYRMYXAIOCEC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₂O₃
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.14739250 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 3
• 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	+	0.9202	92.02%
Caco-2	-	0.5871	58.71%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7329	73.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7432	74.32%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.8389	83.89%
CYP3A4 substrate	-	0.5943	59.43%
CYP2C9 substrate	-	0.6720	67.20%
CYP2D6 substrate	-	0.7627	76.27%
CYP3A4 inhibition	-	0.8756	87.56%
CYP2C9 inhibition	-	0.9253	92.53%
CYP2C19 inhibition	-	0.9155	91.55%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.8909	89.09%
CYP2C8 inhibition	-	0.8997	89.97%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7311	73.11%
Carcinogenicity (trinary)	Non-required	0.7097	70.97%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.9871	98.71%
Skin irritation	-	0.8501	85.01%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5735	57.35%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7574	75.74%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	-	0.8506	85.06%
Androgen receptor binding	-	0.8374	83.74%
Thyroid receptor binding	-	0.6210	62.10%
Glucocorticoid receptor binding	+	0.5461	54.61%
Aromatase binding	-	0.5238	52.38%
PPAR gamma	-	0.6568	65.68%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7975	79.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.08%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	96.62%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.13%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	93.12%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.81%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.29%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.45%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.33%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	83.63%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.46%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 64678776
• LOTUS: LTS0270005
• wikiData: Q104170604