(6,28-Dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-yl) 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate

Details

• Internal ID: 3210f359-30a9-4345-8c76-8ecb0f628f7d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: (6,28-dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-yl) 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate
• SMILES (Canonical): CC1C(CC=CC=CC=CC(CC(=O)NC2=C(C(=CC3=C2SCC(=O)N3)CCC=C(C1O)C)O)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5
• SMILES (Isomeric): CC1C(CC=CC=CC=CC(CC(=O)NC2=C(C(=CC3=C2SCC(=O)N3)CCC=C(C1O)C)O)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5
• InChI: InChI=1S/C39H49N3O8S/c1-24-13-12-16-27-21-29-36(51-23-32(44)40-29)33(35(27)46)41-31(43)22-28(49-3)17-10-5-4-6-11-18-30(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21,25,28,30,34,45-46H,7-9,12,15-16,18-20,22-23H2,1-3H3,(H,40,44)(H,41,43)(H,42,47)
• InChI Key: DLJPEMIJOQUTRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₉N₃O₈S
• Molecular Weight: 719.90 g/mol
• Exact Mass: 719.32403670 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.79
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7553	75.53%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5958	59.58%
OATP2B1 inhibitior	+	0.5717	57.17%
OATP1B1 inhibitior	+	0.8096	80.96%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8446	84.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9822	98.22%
P-glycoprotein inhibitior	+	0.7840	78.40%
P-glycoprotein substrate	+	0.7734	77.34%
CYP3A4 substrate	+	0.7402	74.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.8794	87.94%
CYP2C9 inhibition	-	0.6844	68.44%
CYP2C19 inhibition	-	0.6460	64.60%
CYP2D6 inhibition	-	0.8982	89.82%
CYP1A2 inhibition	-	0.7169	71.69%
CYP2C8 inhibition	+	0.7790	77.90%
CYP inhibitory promiscuity	-	0.8364	83.64%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4399	43.99%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6554	65.54%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9008	90.08%
Acute Oral Toxicity (c)	III	0.5714	57.14%
Estrogen receptor binding	+	0.8891	88.91%
Androgen receptor binding	+	0.8085	80.85%
Thyroid receptor binding	+	0.5366	53.66%
Glucocorticoid receptor binding	+	0.7914	79.14%
Aromatase binding	+	0.6202	62.02%
PPAR gamma	+	0.7048	70.48%
Honey bee toxicity	-	0.6577	65.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	99.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.83%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.10%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	94.75%	97.33%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.49%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.04%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.58%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.42%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.78%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	88.40%	95.62%
CHEMBL340	P08684	Cytochrome P450 3A4	87.51%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.59%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.24%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.40%	91.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.30%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.92%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.19%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.63%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.42%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.31%	91.03%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.96%	85.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.77%	89.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.28%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74044378
• LOTUS: LTS0139503
• wikiData: Q103818496