GE2270 E

Details

• Internal ID: 82ffca1f-ad69-4624-9c01-977e9e6c557d
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1-[2-[2-[18-(2-amino-2-oxoethyl)-28-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-21-methyl-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
• SMILES (Canonical): CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)N)C(C1=CC=CC=C1)O)C(C)C
• SMILES (Isomeric): CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)N)C(C1=CC=CC=C1)O)C(C)C
• InChI: InChI=1S/C54H51N15O10S6/c1-22(2)37-53-68-40(34(16-70)85-53)45(76)57-15-36(72)65-41(42(73)24-8-5-4-6-9-24)52-64-32(21-83-52)50-61-29(18-81-50)39-25(48-62-30(19-80-48)44(75)59-27(14-35(55)71)51-67-38(23(3)84-51)46(77)66-37)11-12-26(58-39)49-63-31(20-82-49)47-60-28(17-79-47)54(78)69-13-7-10-33(69)43(56)74/h4-6,8-9,11-12,18-22,27-28,33,37,41-42,70,73H,7,10,13-17H2,1-3H3,(H2,55,71)(H2,56,74)(H,57,76)(H,59,75)(H,65,72)(H,66,77)
• InChI Key: QMWUYUJQIOHCEK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₁N₁₅O₁₀S₆
• Molecular Weight: 1262.50 g/mol
• Exact Mass: 1261.22675992 g/mol
• Topological Polar Surface Area (TPSA): 545.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5999	59.99%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4695	46.95%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8120	81.20%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.8223	82.23%
OCT2 inhibitior	-	0.6811	68.11%
BSEP inhibitior	+	0.9729	97.29%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8412	84.12%
CYP3A4 substrate	+	0.7434	74.34%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.7061	70.61%
CYP2C9 inhibition	-	0.8217	82.17%
CYP2C19 inhibition	-	0.7617	76.17%
CYP2D6 inhibition	-	0.8655	86.55%
CYP1A2 inhibition	-	0.8317	83.17%
CYP2C8 inhibition	+	0.8357	83.57%
CYP inhibitory promiscuity	-	0.9375	93.75%
UGT catelyzed	+	0.5159	51.59%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6654	66.54%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8320	83.20%
Acute Oral Toxicity (c)	III	0.5907	59.07%
Estrogen receptor binding	+	0.6224	62.24%
Androgen receptor binding	+	0.7725	77.25%
Thyroid receptor binding	+	0.7260	72.60%
Glucocorticoid receptor binding	+	0.7260	72.60%
Aromatase binding	+	0.7469	74.69%
PPAR gamma	+	0.7387	73.87%
Honey bee toxicity	-	0.6610	66.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7385	73.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.03%	96.09%
CHEMBL261	P00915	Carbonic anhydrase I	97.71%	96.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.45%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.22%	93.00%
CHEMBL3524	P56524	Histone deacetylase 4	95.92%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.71%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	93.30%	80.71%
CHEMBL221	P23219	Cyclooxygenase-1	93.09%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.60%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.15%	93.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.80%	97.53%
CHEMBL4447	Q9Y337	Kallikrein 5	90.34%	87.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.32%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.10%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.74%	90.08%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.05%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.38%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.31%	97.64%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.08%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.52%	96.67%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.53%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.30%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.88%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.88%	96.03%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.21%	82.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.46%	96.28%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.05%	95.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16147326
• LOTUS: LTS0033183
• wikiData: Q77491924