2-Acetamido-3-[[2-(5-methylhepta-1,3,5-trienyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-3-ium-7-yl]sulfanyl]propanoic acid

Details

• Internal ID: 6072b93a-5afd-4669-9a61-cd019f4c2e04
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-acetamido-3-[[2-(5-methylhepta-1,3,5-trienyl)-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-3-ium-7-yl]sulfanyl]propanoic acid
• InChI: InChI=1S/C22H26N2O3S/c1-4-14(2)8-5-6-9-19-16-12-17(16)21-20(10-7-11-24(19)21)28-13-18(22(26)27)23-15(3)25/h4-11,16-19H,12-13H2,1-3H3,(H-,23,25,26,27)/p+1
• InChI Key: WAROMXVVDNYFEL-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₇N₂O₃S+
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.17423890 g/mol
• Topological Polar Surface Area (TPSA): 95.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7949	79.49%
Caco-2	-	0.7278	72.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5738	57.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9619	96.19%
P-glycoprotein inhibitior	-	0.6172	61.72%
P-glycoprotein substrate	+	0.5321	53.21%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	+	0.6022	60.22%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.5705	57.05%
CYP2C19 inhibition	-	0.5921	59.21%
CYP2D6 inhibition	-	0.8181	81.81%
CYP1A2 inhibition	-	0.5685	56.85%
CYP2C8 inhibition	+	0.5324	53.24%
CYP inhibitory promiscuity	+	0.5408	54.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9924	99.24%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7964	79.64%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7353	73.53%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	+	0.7314	73.14%
Androgen receptor binding	+	0.7091	70.91%
Thyroid receptor binding	+	0.6913	69.13%
Glucocorticoid receptor binding	+	0.6741	67.41%
Aromatase binding	+	0.6123	61.23%
PPAR gamma	+	0.6738	67.38%
Honey bee toxicity	-	0.8031	80.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9385	93.85%

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	97.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.59%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.99%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.69%	99.17%
CHEMBL5028	O14672	ADAM10	83.84%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.10%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.86%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.70%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.74%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187315
• LOTUS: LTS0075660
• wikiData: Q104200055