Imizoquin A

Details

• Internal ID: 828a9467-25c8-466b-af4e-8cf18fa2d3dd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids
• IUPAC Name: (2S)-2-[[(2S,10bS)-8-hydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3,7,10-trioxo-2,5,6,10b-tetrahydro-1H-imidazo[2,1-a]isoquinoline-5-carbonyl]amino]-5-hydroxy-4-methylpentanoic acid
• SMILES (Canonical): CC(CC(C(=O)O)NC(=O)C1CC2=C(C3N1C(=O)C(N3)CC4=CNC5=CC=CC=C54)C(=O)C(=C(C2=O)O)OC)CO
• SMILES (Isomeric): CC(C[C@@H](C(=O)O)NC(=O)C1CC2=C([C@@H]3N1C(=O)[C@@H](N3)CC4=CNC5=CC=CC=C54)C(=O)C(=C(C2=O)O)OC)CO
• InChI: InChI=1S/C28H30N4O9/c1-12(11-33)7-18(28(39)40)31-26(37)19-9-15-20(22(35)24(41-2)23(36)21(15)34)25-30-17(27(38)32(19)25)8-13-10-29-16-6-4-3-5-14(13)16/h3-6,10,12,17-19,25,29-30,33,36H,7-9,11H2,1-2H3,(H,31,37)(H,39,40)/t12?,17-,18-,19?,25-/m0/s1
• InChI Key: VBZJPJIHROQJKY-RVEUGTSSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀N₄O₉
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.20127855 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9519	95.19%
Caco-2	-	0.8974	89.74%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4911	49.11%
OATP2B1 inhibitior	-	0.5698	56.98%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.7883	78.83%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9131	91.31%
P-glycoprotein inhibitior	+	0.6200	62.00%
P-glycoprotein substrate	+	0.7583	75.83%
CYP3A4 substrate	+	0.7198	71.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.9130	91.30%
CYP2C9 inhibition	-	0.7875	78.75%
CYP2C19 inhibition	-	0.8009	80.09%
CYP2D6 inhibition	-	0.8586	85.86%
CYP1A2 inhibition	-	0.7424	74.24%
CYP2C8 inhibition	-	0.5829	58.29%
CYP inhibitory promiscuity	-	0.8128	81.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5294	52.94%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9617	96.17%
Skin irritation	-	0.7755	77.55%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6234	62.34%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6085	60.85%
Acute Oral Toxicity (c)	III	0.5518	55.18%
Estrogen receptor binding	+	0.7107	71.07%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	+	0.6206	62.06%
Aromatase binding	+	0.5257	52.57%
PPAR gamma	+	0.7223	72.23%
Honey bee toxicity	-	0.7726	77.26%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6910	69.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.58%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.02%	93.99%
CHEMBL4040	P28482	MAP kinase ERK2	93.97%	83.82%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.18%	92.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.78%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.39%	96.31%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.77%	95.71%
CHEMBL5028	O14672	ADAM10	87.93%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.16%	97.14%
CHEMBL255	P29275	Adenosine A2b receptor	86.67%	98.59%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.66%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.54%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.52%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	86.31%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	86.22%	91.49%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.12%	97.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.82%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.21%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.43%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.98%	96.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.67%	83.10%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.53%	94.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.93%	85.14%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.33%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.12%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.64%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684532
• LOTUS: LTS0196793
• wikiData: Q105283576