2-Amino-3H-phenoxazin-3-one

Details

• Internal ID: 198fce86-523d-4a4f-8af7-5c070a67e5b5
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 2-aminophenoxazin-3-one
• SMILES (Canonical): C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N
• SMILES (Isomeric): C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N
• InChI: InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2
• InChI Key: RDJXPXHQENRCNG-UHFFFAOYSA-N
• Popularity: 198 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈N₂O₂
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.058577502 g/mol
• Topological Polar Surface Area (TPSA): 64.70 Ų
• XlogP: 1.00

Synonyms

• 2-Amino-3H-phenoxazin-3-one
• 1916-59-2
• 2-Aminophenoxazin-3-one
• 3-Aminophenoxazone
• 2-Aminophenoxazon
• 2-Aminophenoxazone
• 3H-Phenoxazin-3-one, 2-amino-
• 2-Amino-3-phenoxazone
• Isophenoxazine
• 2-amino-phenoxazin-3-one
• AV toxin C
• NSC 94945
• MLS000736964
• 2-aminophenoxazine-3-one
• BRN 0014215
• J4CM69VF7H
• CHEBI:17293
• NSC-94945
• SMR000528446
• 4-27-00-05519 (Beilstein Handbook Reference)
• Questinomycine A
• 3H-Phenoxazin-3-one,2-amino-
• 2-Aminophenoxazinone
• Phx-3 cpd
• Phx-3
• 2-amino-3-phenoxazinone
• 2-azanylphenoxazin-3-one
• Acrospermumviticola toxin C
• UNII-J4CM69VF7H
• Acrospermum viticola toxin C
• NCIOpen2_006212
• cid_72725
• CHEMBL146710
• SCHEMBL2609261
• BDBM76155
• DTXSID60172691
• RDJXPXHQENRCNG-UHFFFAOYSA-N
• HMS2270F19
• BAA91659
• NSC94945
• MFCD00207317
• 2-acetylamino-(3h)-phenoxazin-3-one
• AKOS027339724
• NCGC00246903-01
• AS-47041
• LS-105723
• C02161
• F11662
• EN300-5450524
• J-012388
• BRD-K66640612-001-05-8
• Q15424786
• Z1509382459
• InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	22387.2 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	39810.7 nM	Potency	via CMAUP
CHEMBL2392	P06746	DNA polymerase beta	25118.9 nM	Potency	via CMAUP
CHEMBL1293299	Q03164	Histone-lysine N-methyltransferase MLL	31622.8 nM	Potency	via CMAUP
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	15848.9 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	12589.3 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	11220.2 nM; 7079.5 nM; 8912.5 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL1293294	P51151	Ras-related protein Rab-9A	4466.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.98%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	86.91%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL3959	P16083	Quinone reductase 2	85.99%	89.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.15%	93.65%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.95%	81.11%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.19%	100.00%
CHEMBL3891	P07384	Calpain 1	80.33%	93.04%

Plants that contains it

• Dimocarpus longan

Cross-Links

• PubChem: 72725
• NPASS: NPC208022
• ChEMBL: CHEMBL146710
• LOTUS: LTS0199308
• wikiData: Q15424786