Ketomemicin B4

Details

• Internal ID: 50a9f636-ec5b-457e-b3dc-aa9537f89e5e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylbutylamines
• IUPAC Name: (2R,5R,7S)-2,5-dibenzyl-7,10-bis(diaminomethylideneamino)-4,6-dioxodecanoic acid
• InChI: InChI=1S/C26H34N6O4/c27-25(28)31-13-7-12-21(32-26(29)30)23(34)20(15-18-10-5-2-6-11-18)22(33)16-19(24(35)36)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16H2,(H,35,36)(H4,27,28,31)(H4,29,30,32)/t19-,20-,21+/m1/s1
• InChI Key: MJWKWTWOJQCUML-NJYVYQBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄N₆O₄
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.26415359 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7134	71.34%
Caco-2	-	0.8883	88.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8887	88.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8684	86.84%
P-glycoprotein inhibitior	+	0.7793	77.93%
P-glycoprotein substrate	+	0.5568	55.68%
CYP3A4 substrate	+	0.5179	51.79%
CYP2C9 substrate	+	0.8092	80.92%
CYP2D6 substrate	-	0.8118	81.18%
CYP3A4 inhibition	-	0.7887	78.87%
CYP2C9 inhibition	-	0.9012	90.12%
CYP2C19 inhibition	-	0.8836	88.36%
CYP2D6 inhibition	-	0.8256	82.56%
CYP1A2 inhibition	-	0.7958	79.58%
CYP2C8 inhibition	-	0.7388	73.88%
CYP inhibitory promiscuity	-	0.9654	96.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8166	81.66%
Carcinogenicity (trinary)	Non-required	0.6542	65.42%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.9599	95.99%
Skin irritation	-	0.7920	79.20%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3790	37.90%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5443	54.43%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6854	68.54%
Acute Oral Toxicity (c)	III	0.5121	51.21%
Estrogen receptor binding	+	0.7618	76.18%
Androgen receptor binding	+	0.7138	71.38%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.7493	74.93%
Aromatase binding	+	0.6174	61.74%
PPAR gamma	+	0.6791	67.91%
Honey bee toxicity	-	0.8926	89.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8588	85.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.79%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	93.43%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	92.29%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.93%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.41%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.63%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.07%	97.88%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.72%	98.89%
CHEMBL3891	P07384	Calpain 1	81.59%	93.04%
CHEMBL2535	P11166	Glucose transporter	80.27%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684518
• LOTUS: LTS0132425
• wikiData: Q105165708