GE2270 C1

Details

• Internal ID: 857fe532-935a-448b-be81-c5e4e976a47f
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 1-[2-[2-[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/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)
• InChI Key: OXJLNUWTKYJDKK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₁N₁₅O₉S₆
• Molecular Weight: 1246.50 g/mol
• Exact Mass: 1245.23184531 g/mol
• Topological Polar Surface Area (TPSA): 510.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 5.79
• 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	-	0.8610	86.10%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3710	37.10%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8191	81.91%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7669	76.69%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.9855	98.55%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.8492	84.92%
CYP3A4 substrate	+	0.7428	74.28%
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	+	0.8359	83.59%
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	-	0.8971	89.71%
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	+	0.6844	68.44%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5375	53.75%
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	-	0.8986	89.86%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	+	0.6351	63.51%
Androgen receptor binding	+	0.7738	77.38%
Thyroid receptor binding	+	0.7414	74.14%
Glucocorticoid receptor binding	+	0.7312	73.12%
Aromatase binding	+	0.7230	72.30%
PPAR gamma	+	0.7693	76.93%
Honey bee toxicity	-	0.6620	66.20%
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
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL261	P00915	Carbonic anhydrase I	98.41%	96.76%
CHEMBL221	P23219	Cyclooxygenase-1	96.27%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.89%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	95.73%	80.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.58%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.00%	93.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.13%	95.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.04%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.51%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.88%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.18%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.71%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.09%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.71%	93.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.47%	96.28%
CHEMBL3524	P56524	Histone deacetylase 4	88.30%	92.97%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.26%	98.24%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.90%	82.86%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.53%	96.67%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	86.20%	88.84%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.10%	93.56%
CHEMBL4208	P20618	Proteasome component C5	86.07%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.63%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.35%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.49%	95.50%
CHEMBL4447	Q9Y337	Kallikrein 5	81.90%	87.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.64%	95.34%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.26%	96.39%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.35%	96.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16142796
• LOTUS: LTS0160788
• wikiData: Q77386439