Izumiphenazine C

Details

• Internal ID: 627e2fa4-c9b5-402e-9455-c4c1264365ec
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 4-[(6-hydroxyphenazin-1-yl)-methylamino]benzoic acid
• InChI: InChI=1S/C20H15N3O3/c1-23(13-10-8-12(9-11-13)20(25)26)16-6-2-4-14-18(16)21-15-5-3-7-17(24)19(15)22-14/h2-11,24H,1H3,(H,25,26)
• InChI Key: REOKRAKOSOITAV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₅N₃O₃
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.11134135 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEBI:70230
• CHEMBL1651327
• Q27138570

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9455	94.55%
Caco-2	-	0.5749	57.49%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.5598	55.98%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7937	79.37%
P-glycoprotein inhibitior	-	0.6081	60.81%
P-glycoprotein substrate	-	0.8463	84.63%
CYP3A4 substrate	-	0.5141	51.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8315	83.15%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.7850	78.50%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	+	0.6806	68.06%
CYP2C8 inhibition	+	0.6321	63.21%
CYP inhibitory promiscuity	-	0.5814	58.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9050	90.50%
Carcinogenicity (trinary)	Non-required	0.5211	52.11%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6268	62.68%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9220	92.20%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7479	74.79%
Acute Oral Toxicity (c)	III	0.6623	66.23%
Estrogen receptor binding	+	0.9195	91.95%
Androgen receptor binding	+	0.8651	86.51%
Thyroid receptor binding	+	0.7304	73.04%
Glucocorticoid receptor binding	+	0.8919	89.19%
Aromatase binding	+	0.9108	91.08%
PPAR gamma	+	0.7928	79.28%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.5590	55.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.71%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.74%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.69%	81.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.40%	93.99%
CHEMBL1255126	O15151	Protein Mdm4	84.36%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136054934
• LOTUS: LTS0065345
• wikiData: Q27138570