(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) 2-(cyclohexanecarbonylamino)propanoate

Details

• Internal ID: 5d22f78f-f851-44e9-bab1-36e3340a0148
• 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) 2-(cyclohexanecarbonylamino)propanoate
• SMILES (Canonical): CC1C(CC=CC=CC=CC(CC(=O)NC2=C(C(=CC3=C2SCC(=O)N3)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C4CCCCC4
• SMILES (Isomeric): CC1C(CC=CC=CC=CC(CC(=O)NC2=C(C(=CC3=C2SCC(=O)N3)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C4CCCCC4
• InChI: InChI=1S/C38H51N3O8S/c1-23-14-13-17-27-20-29-36(50-22-32(43)40-29)33(35(27)45)41-31(42)21-28(48-4)18-11-6-5-7-12-19-30(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,18,20,24-26,28,30,34,44-45H,8-10,13,15-17,19,21-22H2,1-4H3,(H,39,46)(H,40,43)(H,41,42)
• InChI Key: NRAZLFGRQJQEJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₁N₃O₈S
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.33968677 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.73
• 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	+	0.7936	79.36%
Caco-2	-	0.8456	84.56%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7300	73.00%
OATP2B1 inhibitior	+	0.5786	57.86%
OATP1B1 inhibitior	+	0.8297	82.97%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.8646	86.46%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9536	95.36%
P-glycoprotein inhibitior	+	0.7667	76.67%
P-glycoprotein substrate	+	0.7644	76.44%
CYP3A4 substrate	+	0.7402	74.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.8543	85.43%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	-	0.6688	66.88%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	+	0.7351	73.51%
CYP inhibitory promiscuity	-	0.8896	88.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8514	85.14%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8772	87.72%
Acute Oral Toxicity (c)	III	0.5985	59.85%
Estrogen receptor binding	+	0.8663	86.63%
Androgen receptor binding	+	0.7814	78.14%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	+	0.7723	77.23%
Aromatase binding	+	0.6000	60.00%
PPAR gamma	+	0.7498	74.98%
Honey bee toxicity	-	0.7025	70.25%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	98.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.15%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.56%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.73%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	93.18%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.90%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	91.89%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.83%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.20%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.95%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	90.83%	95.62%
CHEMBL2535	P11166	Glucose transporter	89.70%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.08%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.80%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.29%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.08%	99.15%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.73%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.58%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.08%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.27%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.96%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.81%	93.04%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.65%	89.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.16%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.89%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.00%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.95%	83.10%
CHEMBL5255	O00206	Toll-like receptor 4	80.86%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85043083
• LOTUS: LTS0162575
• wikiData: Q105184305