GE2270 D2

Details

• Internal ID: 2e62af09-e515-4ab5-a4ab-377700bd0d28
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1-[2-[2-[28-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-21-methyl-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/C55H53N15O10S6/c1-23(2)38-54-69-41(35(17-71)86-54)46(77)58-16-37(73)66-42(43(74)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(76)60-28(15-36(72)57-4)52-68-39(24(3)85-52)47(78)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(18-80-48)55(79)70-14-8-11-34(70)44(56)75/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,71,74H,8,11,14-18H2,1-4H3,(H2,56,75)(H,57,72)(H,58,77)(H,60,76)(H,66,73)(H,67,78)
• InChI Key: OKGFXSMHEYOSSF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₅₃N₁₅O₁₀S₆
• Molecular Weight: 1276.50 g/mol
• Exact Mass: 1275.24240999 g/mol
• Topological Polar Surface Area (TPSA): 531.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

• GE2270 D2
• 1-[2-[2-[hydroxymethyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]-4,5-dihydrooxazole-4-carbonyl]pyrrolidine-2-carboxamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5899	58.99%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.3710	37.10%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7869	78.69%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.9841	98.41%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8471	84.71%
CYP3A4 substrate	+	0.7480	74.80%
CYP2C9 substrate	+	0.5982	59.82%
CYP2D6 substrate	-	0.8572	85.72%
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	+	0.8423	84.23%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.5159	51.59%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6836	68.36%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8437	84.37%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8555	85.55%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	+	0.6301	63.01%
Androgen receptor binding	+	0.7730	77.30%
Thyroid receptor binding	+	0.7354	73.54%
Glucocorticoid receptor binding	+	0.7438	74.38%
Aromatase binding	+	0.7268	72.68%
PPAR gamma	+	0.7532	75.32%
Honey bee toxicity	-	0.6401	64.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	99.42%	96.76%
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.72%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.24%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	95.27%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	95.25%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.24%	85.14%
CHEMBL3384	Q16512	Protein kinase N1	94.80%	80.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.05%	98.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.71%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.65%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.85%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.00%	93.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.40%	96.28%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.83%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.14%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.99%	96.67%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.95%	95.56%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.46%	96.03%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.38%	82.86%
CHEMBL4208	P20618	Proteasome component C5	84.69%	90.00%
CHEMBL4447	Q9Y337	Kallikrein 5	84.09%	87.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.00%	97.53%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.40%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.95%	95.17%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.91%	96.39%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.61%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.51%	95.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.87%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.40%	88.56%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.51%	82.05%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.10%	88.84%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16130629
• LOTUS: LTS0246460
• wikiData: Q105193529