Strepphenazine C

Details

• Internal ID: 696fffe7-c740-4659-a45a-e211bb732d63
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 4-[(6-hydroxyphenazin-1-yl)amino]benzoic acid
• SMILES (Canonical): C1=CC2=C(C(=C1)NC3=CC=C(C=C3)C(=O)O)N=C4C=CC=C(C4=N2)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)NC3=CC=C(C=C3)C(=O)O)N=C4C=CC=C(C4=N2)O
• InChI: InChI=1S/C19H13N3O3/c23-16-6-2-5-15-18(16)22-14-4-1-3-13(17(14)21-15)20-12-9-7-11(8-10-12)19(24)25/h1-10,20,23H,(H,24,25)
• InChI Key: ZKGLTLCRNCXEEC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₃N₃O₃
• Molecular Weight: 331.30 g/mol
• Exact Mass: 331.09569129 g/mol
• Topological Polar Surface Area (TPSA): 95.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.7297	72.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6622	66.22%
OATP2B1 inhibitior	-	0.7183	71.83%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7131	71.31%
P-glycoprotein inhibitior	-	0.7400	74.00%
P-glycoprotein substrate	-	0.8917	89.17%
CYP3A4 substrate	-	0.6293	62.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.8357	83.57%
CYP2C19 inhibition	-	0.7813	78.13%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	+	0.7600	76.00%
CYP2C8 inhibition	+	0.7969	79.69%
CYP inhibitory promiscuity	-	0.7163	71.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8980	89.80%
Carcinogenicity (trinary)	Non-required	0.6462	64.62%
Eye corrosion	-	0.9965	99.65%
Eye irritation	-	0.8588	85.88%
Skin irritation	-	0.7738	77.38%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7794	77.94%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9179	91.79%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7848	78.48%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	+	0.8604	86.04%
Androgen receptor binding	+	0.8959	89.59%
Thyroid receptor binding	+	0.6235	62.35%
Glucocorticoid receptor binding	+	0.8366	83.66%
Aromatase binding	+	0.8678	86.78%
PPAR gamma	+	0.8788	87.88%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.93%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.84%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.19%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.19%	90.20%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.95%	87.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.47%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	86.89%	91.49%
CHEMBL2535	P11166	Glucose transporter	85.67%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.27%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.96%	94.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.51%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682780
• LOTUS: LTS0258223
• wikiData: Q105378443