(2R)-2-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-6-methylhept-5-enoic acid

Details

• Internal ID: 22aac845-c1ee-4964-8db5-a1aa8c249390
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives
• IUPAC Name: (2R)-2-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-6-methylhept-5-enoic acid
• InChI: InChI=1S/C11H19N3O2/c1-7(2)4-3-5-8(10(15)16)9-6-13-11(12)14-9/h4,8-9H,3,5-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t8-,9+/m1/s1
• InChI Key: WVCALCYXKSQZFA-BDAKNGLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉N₃O₂
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.147726857 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	-	0.7132	71.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4569	45.69%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9488	94.88%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.7034	70.34%
CYP3A4 substrate	-	0.5854	58.54%
CYP2C9 substrate	+	0.6069	60.69%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.8168	81.68%
CYP2C19 inhibition	-	0.8623	86.23%
CYP2D6 inhibition	-	0.8382	83.82%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	-	0.9446	94.46%
CYP inhibitory promiscuity	-	0.9853	98.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5674	56.74%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9788	97.88%
Skin irritation	-	0.7351	73.51%
Skin corrosion	-	0.8820	88.20%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7322	73.22%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7927	79.27%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7125	71.25%
Acute Oral Toxicity (c)	III	0.6189	61.89%
Estrogen receptor binding	-	0.9011	90.11%
Androgen receptor binding	-	0.5937	59.37%
Thyroid receptor binding	+	0.5506	55.06%
Glucocorticoid receptor binding	-	0.7031	70.31%
Aromatase binding	-	0.7001	70.01%
PPAR gamma	+	0.5228	52.28%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7796	77.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.24%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.90%	93.56%

Plants that contains it

• Plumbago zeylanica

Cross-Links

• PubChem: 136244556
• LOTUS: LTS0113167
• wikiData: Q105313452