A 128, A-128, Antibiotic 128, C-159, EINECS 242-913-9, Telomycin

Details

• Internal ID: 22c50ffc-086e-4beb-a285-6f28434a8006
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-4-[[1-[[13,32-dihydroxy-24-(1-hydroxyethyl)-3-(1-hydroxy-2-methylpropyl)-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C60H79N13O19/c1-26(2)50(80)47-58(88)73-18-16-42(77)49(73)60(91)92-30(6)35(23-64-53(83)40(25-74)67-43(78)20-36(61)59(89)90)52(82)70-46(29(5)75)56(86)66-28(4)51(81)65-24-44(79)72-17-15-41(76)48(72)57(87)68-39(19-31-21-62-37-13-9-7-11-32(31)37)54(84)69-45(55(85)71-47)27(3)34-22-63-38-14-10-8-12-33(34)38/h7-14,19,21-22,26-30,35-36,40-42,45-50,62-63,74-77,80H,15-18,20,23-25,61H2,1-6H3,(H,64,83)(H,65,81)(H,66,86)(H,67,78)(H,68,87)(H,69,84)(H,70,82)(H,71,85)(H,89,90)
• InChI Key: NAUSZDMZRHELKZ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₇₉N₁₃O₁₉
• Molecular Weight: 1286.30 g/mol
• Exact Mass: 1285.56151734 g/mol
• Topological Polar Surface Area (TPSA): 496.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -4.74
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 14

Synonyms

• A 128, A-128, Antibiotic 128, C-159, EINECS 242-913-9, Telomycin
• 2-amino-4-[[2-[[dihydroxy-(1-hydroxyethyl)-(1-hydroxy-2-methyl-propyl)-[1-(1H-indol-3-yl)ethyl]-(1H-indol-3-ylmethylene)-dimethyl-nonaoxo-[?]yl]methylamino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8328	83.28%
Caco-2	-	0.8669	86.69%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5207	52.07%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.7694	76.94%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9769	97.69%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8618	86.18%
CYP3A4 substrate	+	0.7489	74.89%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.6178	61.78%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8621	86.21%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.8657	86.57%
CYP2C8 inhibition	+	0.8014	80.14%
CYP inhibitory promiscuity	-	0.8245	82.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5081	50.81%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7750	77.50%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6388	63.88%
Acute Oral Toxicity (c)	III	0.5905	59.05%
Estrogen receptor binding	+	0.6350	63.50%
Androgen receptor binding	+	0.7556	75.56%
Thyroid receptor binding	+	0.7382	73.82%
Glucocorticoid receptor binding	+	0.7968	79.68%
Aromatase binding	+	0.7472	74.72%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.6349	63.49%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9146	91.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.03%	96.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.44%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.85%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.42%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.80%	93.10%
CHEMBL3384	Q16512	Protein kinase N1	92.44%	80.71%
CHEMBL226	P30542	Adenosine A1 receptor	91.93%	95.93%
CHEMBL1255126	O15151	Protein Mdm4	91.92%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.14%	88.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.02%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.50%	83.10%
CHEMBL221	P23219	Cyclooxygenase-1	89.49%	90.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.44%	94.66%
CHEMBL1937	Q92769	Histone deacetylase 2	89.31%	94.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.03%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.38%	96.90%
CHEMBL5028	O14672	ADAM10	86.23%	97.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.06%	92.29%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.10%	95.58%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	84.67%	95.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.87%	95.83%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.69%	94.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.35%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 99830
• LOTUS: LTS0178291
• wikiData: Q105176542