2-[(5-Amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

Details

• Internal ID: cbfd700e-8e1b-4487-97f4-f9adc3240eb6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[(5-amino-4-methylidene-2,3-dihydropyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
• InChI: InChI=1S/C10H15N3O4/c1-4-3-6(12-8(4)11)9(15)13-7(5(2)14)10(16)17/h5-7,14H,1,3H2,2H3,(H2,11,12)(H,13,15)(H,16,17)
• InChI Key: BQWZMMMOWXGNRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₄
• Molecular Weight: 241.24 g/mol
• Exact Mass: 241.10625597 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.38
• 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	+	0.7363	73.63%
Caco-2	-	0.7989	79.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4418	44.18%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9518	95.18%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9281	92.81%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.6494	64.94%
CYP3A4 substrate	-	0.5588	55.88%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.8255	82.55%
CYP2C19 inhibition	-	0.8184	81.84%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7895	78.95%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.9622	96.22%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.8654	86.54%
Skin irritation	-	0.7516	75.16%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8044	80.44%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5937	59.37%
Acute Oral Toxicity (c)	III	0.5258	52.58%
Estrogen receptor binding	-	0.7053	70.53%
Androgen receptor binding	-	0.7631	76.31%
Thyroid receptor binding	-	0.6037	60.37%
Glucocorticoid receptor binding	-	0.6220	62.20%
Aromatase binding	-	0.6460	64.60%
PPAR gamma	-	0.6653	66.53%
Honey bee toxicity	-	0.9307	93.07%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.4816	48.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.41%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.84%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.69%	93.56%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.04%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.82%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.48%	90.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.00%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72982944
• LOTUS: LTS0050882
• wikiData: Q103816941