N-Formylalbine

Details

• Internal ID: fe815c9f-b9db-4e66-8e20-9b9cec4d6f7a
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde
• SMILES (Canonical): C=CCC1C2CC(CN3C2CC(=O)C=C3)CN1C=O
• SMILES (Isomeric): C=CC[C@H]1[C@H]2C[C@@H](CN3[C@@H]2CC(=O)C=C3)CN1C=O
• InChI: InChI=1S/C15H20N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,4-5,10-11,13-15H,1,3,6-9H2/t11-,13+,14-,15+/m0/s1
• InChI Key: WASGYVQSAZPDIT-PMOUVXMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• WASGYVQSAZPDIT-RIXNLZLZSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.8777	87.77%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8161	81.61%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7252	72.52%
P-glycoprotein inhibitior	-	0.9007	90.07%
P-glycoprotein substrate	-	0.5350	53.50%
CYP3A4 substrate	+	0.5578	55.78%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.5486	54.86%
CYP2C9 inhibition	-	0.6618	66.18%
CYP2C19 inhibition	-	0.5717	57.17%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.7932	79.32%
CYP2C8 inhibition	-	0.8679	86.79%
CYP inhibitory promiscuity	+	0.5986	59.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5428	54.28%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.8032	80.32%
Skin irritation	-	0.7413	74.13%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4438	44.38%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5346	53.46%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6149	61.49%
Acute Oral Toxicity (c)	III	0.6222	62.22%
Estrogen receptor binding	-	0.7500	75.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7287	72.87%
Glucocorticoid receptor binding	-	0.6951	69.51%
Aromatase binding	-	0.5400	54.00%
PPAR gamma	-	0.6873	68.73%
Honey bee toxicity	-	0.8022	80.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.4486	44.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.01%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.18%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.13%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.66%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%

Plants that contains it

• Lupinus albescens

Cross-Links

• PubChem: 91748400
• LOTUS: LTS0226573
• wikiData: Q104254371