2-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

Details

• Internal ID: f1649198-edcf-4f56-a28d-7ebedb882648
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
• InChI: InChI=1S/C9H15N3O4/c1-4(13)7(9(15)16)12-8(14)5-2-3-6(10)11-5/h4-5,7,13H,2-3H2,1H3,(H2,10,11)(H,12,14)(H,15,16)
• InChI Key: ANGMEMGHOYIQDH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅N₃O₄
• Molecular Weight: 229.23 g/mol
• Exact Mass: 229.10625597 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.54
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6211	62.11%
Caco-2	-	0.8199	81.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4178	41.78%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	-	0.9626	96.26%
P-glycoprotein inhibitior	-	0.9619	96.19%
P-glycoprotein substrate	-	0.6849	68.49%
CYP3A4 substrate	-	0.5702	57.02%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.9668	96.68%
CYP2C9 inhibition	-	0.9098	90.98%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.8567	85.67%
CYP2C8 inhibition	-	0.9551	95.51%
CYP inhibitory promiscuity	-	0.9895	98.95%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9550	95.50%
Skin irritation	-	0.7782	77.82%
Skin corrosion	-	0.9027	90.27%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8368	83.68%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8969	89.69%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5776	57.76%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	-	0.6067	60.67%
Androgen receptor binding	-	0.7847	78.47%
Thyroid receptor binding	-	0.6035	60.35%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	-	0.7792	77.92%
PPAR gamma	-	0.6247	62.47%
Honey bee toxicity	-	0.9650	96.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9550	95.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.76%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.81%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.25%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL5028	O14672	ADAM10	81.33%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73018245
• LOTUS: LTS0205351
• wikiData: Q103816261