Karnamicin D2

Details

• Internal ID: ee9eca29-01b0-4d41-b326-b12a9457a065
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides
• IUPAC Name: 3-hydroxy-4,5-dimethoxy-6-[2-(5-oxohexyl)-1,3-thiazol-4-yl]pyridine-2-carboxamide
• InChI: InChI=1S/C17H21N3O5S/c1-9(21)6-4-5-7-11-19-10(8-26-11)12-15(24-2)16(25-3)14(22)13(20-12)17(18)23/h8,22H,4-7H2,1-3H3,(H2,18,23)
• InChI Key: PPGSFBTYKXMRDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁N₃O₅S
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.12019195 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7262	72.62%
Caco-2	-	0.7540	75.40%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7024	70.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	-	0.6568	65.68%
P-glycoprotein inhibitior	-	0.7734	77.34%
P-glycoprotein substrate	-	0.5918	59.18%
CYP3A4 substrate	+	0.5698	56.98%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.7887	78.87%
CYP2C9 inhibition	-	0.7545	75.45%
CYP2C19 inhibition	-	0.6631	66.31%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	-	0.7075	70.75%
CYP2C8 inhibition	+	0.6121	61.21%
CYP inhibitory promiscuity	-	0.6999	69.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9211	92.11%
Carcinogenicity (trinary)	Non-required	0.6349	63.49%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.7874	78.74%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6324	63.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.9121	91.21%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	+	0.6250	62.50%
Androgen receptor binding	-	0.5854	58.54%
Thyroid receptor binding	+	0.5870	58.70%
Glucocorticoid receptor binding	+	0.8291	82.91%
Aromatase binding	+	0.7926	79.26%
PPAR gamma	+	0.7014	70.14%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3720	37.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.40%	85.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.06%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.72%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.99%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.40%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.56%	95.50%
CHEMBL290	Q13370	Phosphodiesterase 3B	82.44%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101606490
• LOTUS: LTS0246658
• wikiData: Q75068607