Mycalenitrile-6

Details

• Internal ID: 136c1c0f-d8bd-4c44-b8e1-e7982d651da8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile
• SMILES (Canonical): C1=C(NC(=C1)C=O)CCCCCCCCCCC=CCC=CCCCCC#N
• SMILES (Isomeric): C1=C(NC(=C1)C=O)CCCCCCCCCC/C=C\C/C=C\CCCCC#N
• InChI: InChI=1S/C25H38N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h2,4,8,10,20-21,23,27H,1,3,5-7,9,11-19H2/b4-2-,10-8-
• InChI Key: ZAQUCOXNPKIVGV-VBFFHFTGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈N₂O
• Molecular Weight: 382.60 g/mol
• Exact Mass: 382.298413840 g/mol
• Topological Polar Surface Area (TPSA): 56.70 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.47
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 18

Synonyms

• RefChem:160246
• (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile
• CHEMBL1079956
• BDBM50481882

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7460	74.60%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4707	47.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7818	78.18%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8771	87.71%
P-glycoprotein inhibitior	+	0.6746	67.46%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	+	0.5384	53.84%
CYP2C9 substrate	+	0.6062	60.62%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.8678	86.78%
CYP2C9 inhibition	-	0.6885	68.85%
CYP2C19 inhibition	-	0.6040	60.40%
CYP2D6 inhibition	-	0.8639	86.39%
CYP1A2 inhibition	+	0.5527	55.27%
CYP2C8 inhibition	-	0.7307	73.07%
CYP inhibitory promiscuity	+	0.5950	59.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7020	70.20%
Eye corrosion	-	0.8575	85.75%
Eye irritation	-	0.6865	68.65%
Skin irritation	-	0.5898	58.98%
Skin corrosion	-	0.7967	79.67%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9192	91.92%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6743	67.43%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6712	67.12%
Estrogen receptor binding	+	0.6817	68.17%
Androgen receptor binding	-	0.7496	74.96%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	-	0.5397	53.97%
Aromatase binding	-	0.5461	54.61%
PPAR gamma	-	0.5131	51.31%
Honey bee toxicity	-	0.8011	80.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.5626	56.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.30%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.24%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.00%	86.92%
CHEMBL1781	P11387	DNA topoisomerase I	89.17%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.36%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.08%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.57%	98.75%
CHEMBL3553	P29597	Tyrosine-protein kinase TYK2	83.68%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.48%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.28%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44604735
• LOTUS: LTS0038586
• wikiData: Q105370060