Almazole B

Details

• Internal ID: 121aa0c5-93e3-4876-a408-fb098fb90f1a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: (2-aminophenyl)-[2-[1-(dimethylamino)-2-phenylethyl]-1,3-oxazol-5-yl]methanone
• SMILES (Canonical): CN(C)C(CC1=CC=CC=C1)C2=NC=C(O2)C(=O)C3=CC=CC=C3N
• SMILES (Isomeric): CN(C)C(CC1=CC=CC=C1)C2=NC=C(O2)C(=O)C3=CC=CC=C3N
• InChI: InChI=1S/C20H21N3O2/c1-23(2)17(12-14-8-4-3-5-9-14)20-22-13-18(25-20)19(24)15-10-6-7-11-16(15)21/h3-11,13,17H,12,21H2,1-2H3
• InChI Key: NRJOOMIJSJOZAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁N₃O₂
• Molecular Weight: 335.40 g/mol
• Exact Mass: 335.16337692 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.7321	73.21%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4643	46.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6064	60.64%
BSEP inhibitior	+	0.6471	64.71%
P-glycoprotein inhibitior	+	0.7352	73.52%
P-glycoprotein substrate	-	0.6547	65.47%
CYP3A4 substrate	-	0.5085	50.85%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.7034	70.34%
CYP3A4 inhibition	-	0.5144	51.44%
CYP2C9 inhibition	-	0.5761	57.61%
CYP2C19 inhibition	+	0.5491	54.91%
CYP2D6 inhibition	-	0.6016	60.16%
CYP1A2 inhibition	+	0.6919	69.19%
CYP2C8 inhibition	-	0.6639	66.39%
CYP inhibitory promiscuity	+	0.8484	84.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4625	46.25%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9928	99.28%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9102	91.02%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7734	77.34%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7519	75.19%
Acute Oral Toxicity (c)	III	0.6124	61.24%
Estrogen receptor binding	-	0.5551	55.51%
Androgen receptor binding	+	0.6174	61.74%
Thyroid receptor binding	+	0.5961	59.61%
Glucocorticoid receptor binding	+	0.5960	59.60%
Aromatase binding	+	0.7639	76.39%
PPAR gamma	-	0.6993	69.93%
Honey bee toxicity	-	0.8763	87.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6294	62.94%

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	95.06%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.88%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	94.03%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	93.84%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.66%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.17%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.09%	93.81%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	83.10%	88.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.86%	87.50%
CHEMBL2535	P11166	Glucose transporter	82.13%	98.75%
CHEMBL3891	P07384	Calpain 1	81.14%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23428034
• LOTUS: LTS0114329
• wikiData: Q104403056