Malleobactin F

Details

• Internal ID: 15dbe6df-d343-41f5-b0f2-700a97c136bf
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-formamido-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid
• InChI: InChI=1S/C24H43N7O11/c1-14(2)10-16(20(36)26-8-4-3-7-25)28-22(38)17(11-32)29-23(39)18(19(35)24(40)41)30-21(37)15(27-12-33)6-5-9-31(42)13-34/h12-19,32,35,42H,3-11,25H2,1-2H3,(H,26,36)(H,27,33)(H,28,38)(H,29,39)(H,30,37)(H,40,41)/t15-,16-,17-,18+,19+/m0/s1
• InChI Key: QSLSHPMCGQEYQR-LTFXXXRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₃N₇O₁₁
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.30205521 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -4.48
• H-Bond Acceptor: 11
• H-Bond Donor: 10
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6040	60.40%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5511	55.11%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7142	71.42%
P-glycoprotein inhibitior	+	0.6609	66.09%
P-glycoprotein substrate	+	0.8526	85.26%
CYP3A4 substrate	+	0.6626	66.26%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	-	0.8516	85.16%
CYP2C19 inhibition	-	0.7908	79.08%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.8746	87.46%
CYP2C8 inhibition	-	0.6689	66.89%
CYP inhibitory promiscuity	-	0.9802	98.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5161	51.61%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9296	92.96%
Skin irritation	-	0.7931	79.31%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6980	69.80%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6207	62.07%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6798	67.98%
Acute Oral Toxicity (c)	III	0.6146	61.46%
Estrogen receptor binding	+	0.6596	65.96%
Androgen receptor binding	-	0.4849	48.49%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	+	0.6128	61.28%
Aromatase binding	+	0.5791	57.91%
PPAR gamma	+	0.6121	61.21%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6845	68.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.85%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	97.79%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.72%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	96.50%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.21%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.10%	97.23%
CHEMBL4040	P28482	MAP kinase ERK2	94.58%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.12%	97.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.78%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.84%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.82%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.05%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.19%	96.47%
CHEMBL4801	P29466	Caspase-1	90.14%	96.85%
CHEMBL3776	Q14790	Caspase-8	90.07%	97.06%
CHEMBL2885	P07451	Carbonic anhydrase III	89.88%	87.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.80%	92.29%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.67%	98.94%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.37%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.35%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.50%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.23%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.04%	92.32%
CHEMBL221	P23219	Cyclooxygenase-1	87.65%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	87.40%	90.20%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	87.03%	93.56%
CHEMBL3176	O43603	Galanin receptor 2	86.81%	98.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.79%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.76%	96.37%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.61%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.42%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.45%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.96%	95.50%
CHEMBL5028	O14672	ADAM10	84.74%	97.50%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.23%	97.34%
CHEMBL4123	P30989	Neurotensin receptor 1	83.73%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.71%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.59%	98.75%
CHEMBL3308	P55212	Caspase-6	83.58%	97.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.03%	95.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.24%	96.28%
CHEMBL236	P41143	Delta opioid receptor	81.11%	99.35%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%
CHEMBL3018	Q9Y5Y6	Matriptase	80.22%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588755
• LOTUS: LTS0138400
• wikiData: Q105227105