Sannanine

Details

• Internal ID: 785a056e-89fc-490e-92bc-03406cb47812
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline quinones
• IUPAC Name: 2,3-dimethyl-6-(methylamino)quinoline-5,8-dione
• SMILES (Canonical): CC1=CC2=C(C(=O)C=C(C2=O)NC)N=C1C
• SMILES (Isomeric): CC1=CC2=C(C(=O)C=C(C2=O)NC)N=C1C
• InChI: InChI=1S/C12H12N2O2/c1-6-4-8-11(14-7(6)2)10(15)5-9(13-3)12(8)16/h4-5,13H,1-3H3
• InChI Key: ZQVMDACWBLUMQX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂O₂
• Molecular Weight: 216.24 g/mol
• Exact Mass: 216.089877630 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5223	52.23%
Blood Brain Barrier	+	0.7129	71.29%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7336	73.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9577	95.77%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9095	90.95%
P-glycoprotein inhibitior	-	0.9311	93.11%
P-glycoprotein substrate	-	0.8730	87.30%
CYP3A4 substrate	-	0.5186	51.86%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	+	0.7071	70.71%
CYP2C9 inhibition	+	0.5087	50.87%
CYP2C19 inhibition	+	0.6209	62.09%
CYP2D6 inhibition	-	0.8117	81.17%
CYP1A2 inhibition	+	0.6940	69.40%
CYP2C8 inhibition	-	0.9464	94.64%
CYP inhibitory promiscuity	+	0.8720	87.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9110	91.10%
Carcinogenicity (trinary)	Non-required	0.4113	41.13%
Eye corrosion	-	0.9919	99.19%
Eye irritation	+	0.7114	71.14%
Skin irritation	-	0.8047	80.47%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5886	58.86%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8689	86.89%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6541	65.41%
Acute Oral Toxicity (c)	III	0.6245	62.45%
Estrogen receptor binding	-	0.5907	59.07%
Androgen receptor binding	-	0.5198	51.98%
Thyroid receptor binding	-	0.5810	58.10%
Glucocorticoid receptor binding	-	0.6104	61.04%
Aromatase binding	-	0.4946	49.46%
PPAR gamma	-	0.8234	82.34%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.6428	64.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	92.88%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.61%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.13%	94.73%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.96%	96.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.40%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.12%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.50%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.07%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44607167
• LOTUS: LTS0095017
• wikiData: Q77422631