Nevaltophin B

Details

• Internal ID: 9fec54a7-1ef5-4e9e-94a8-d32d986de41a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2S)-3-methyl-2-[methyl-(3-methyl-2-oxobutanoyl)amino]-N-(2-phenylethyl)butanamide
• InChI: InChI=1S/C19H28N2O3/c1-13(2)16(21(5)19(24)17(22)14(3)4)18(23)20-12-11-15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,20,23)/t16-/m0/s1
• InChI Key: GKMXSFJGRLSBSA-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂O₃
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.20999276 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9366	93.66%
Caco-2	+	0.7466	74.66%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6435	64.35%
P-glycoprotein inhibitior	-	0.4391	43.91%
P-glycoprotein substrate	+	0.7812	78.12%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8307	83.07%
CYP3A4 inhibition	-	0.8521	85.21%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.5763	57.63%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.7954	79.54%
CYP2C8 inhibition	-	0.8868	88.68%
CYP inhibitory promiscuity	-	0.8532	85.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.7217	72.17%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.9926	99.26%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7914	79.14%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.8818	88.18%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8395	83.95%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	-	0.5767	57.67%
Androgen receptor binding	-	0.5211	52.11%
Thyroid receptor binding	-	0.5084	50.84%
Glucocorticoid receptor binding	-	0.5120	51.20%
Aromatase binding	-	0.6130	61.30%
PPAR gamma	-	0.7184	71.84%
Honey bee toxicity	-	0.9126	91.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.9233	92.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.30%	90.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.51%	89.33%
CHEMBL5028	O14672	ADAM10	88.04%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.85%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	85.48%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.76%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.01%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.37%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132509309
• LOTUS: LTS0246684
• wikiData: Q105010160