GE2270 B2

Details

• Internal ID: 08652c28-64c7-4a9c-b831-e3cd60ed1d74
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1-[2-[2-[35-[hydroxy(phenyl)methyl]-21,28-dimethyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C55H53N15O9S6/c1-23(2)38-54-69-39(24(3)85-54)46(76)58-17-37(72)66-42(43(73)26-10-7-6-8-11-26)53-65-34(22-83-53)51-62-31(19-81-51)41-27(49-63-32(20-80-49)45(75)60-29(16-36(71)57-5)52-68-40(25(4)84-52)47(77)67-38)13-14-28(59-41)50-64-33(21-82-50)48-61-30(18-79-48)55(78)70-15-9-12-35(70)44(56)74/h6-8,10-11,13-14,19-23,29-30,35,38,42-43,73H,9,12,15-18H2,1-5H3,(H2,56,74)(H,57,71)(H,58,76)(H,60,75)(H,66,72)(H,67,77)
• InChI Key: UHWVQMFJEVJYGL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₅₃N₁₅O₉S₆
• Molecular Weight: 1260.50 g/mol
• Exact Mass: 1259.24749537 g/mol
• Topological Polar Surface Area (TPSA): 510.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 23
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5899	58.99%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3710	37.10%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8146	81.46%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7669	76.69%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.9853	98.53%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.8479	84.79%
CYP3A4 substrate	+	0.7444	74.44%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.8239	82.39%
CYP2C9 inhibition	-	0.7950	79.50%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.8585	85.85%
CYP1A2 inhibition	-	0.7959	79.59%
CYP2C8 inhibition	+	0.8332	83.32%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6752	67.52%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8437	84.37%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8735	87.35%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	+	0.6277	62.77%
Androgen receptor binding	+	0.7748	77.48%
Thyroid receptor binding	+	0.7404	74.04%
Glucocorticoid receptor binding	+	0.7326	73.26%
Aromatase binding	+	0.7279	72.79%
PPAR gamma	+	0.7723	77.23%
Honey bee toxicity	-	0.6517	65.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7489	74.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL261	P00915	Carbonic anhydrase I	99.37%	96.76%
CHEMBL2581	P07339	Cathepsin D	99.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.86%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.51%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.86%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	95.35%	80.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.15%	93.03%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.09%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	91.26%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.92%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.45%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.25%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.73%	96.28%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.71%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.35%	95.17%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.42%	98.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.75%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.58%	93.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.55%	82.86%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.53%	96.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.32%	89.62%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.85%	93.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.24%	91.76%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.18%	96.39%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.54%	88.84%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.24%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.03%	97.53%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.74%	95.34%
CHEMBL4447	Q9Y337	Kallikrein 5	81.43%	87.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.25%	96.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16147057
• LOTUS: LTS0224183
• wikiData: Q77569227