cyclo[DL-N(Me)Ala-bAla-DL-OLeu-DL-Pro-DL-aMexiIle-DL-N(Me)xiIle]

Details

• Internal ID: a829d41d-dfac-42a7-90f2-ec0298dbef43
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 13,16-di(butan-2-yl)-10,11,14,16-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)(C)C(C)CC)CC(C)C)C)C
• SMILES (Isomeric): CCC(C)C1C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)(C)C(C)CC)CC(C)C)C)C
• InChI: InChI=1S/C32H55N5O7/c1-11-20(5)26-30(42)35(9)22(7)27(39)33-16-15-25(38)44-24(18-19(3)4)29(41)37-17-13-14-23(37)28(40)34-32(8,21(6)12-2)31(43)36(26)10/h19-24,26H,11-18H2,1-10H3,(H,33,39)(H,34,40)
• InChI Key: CFCKXIASHFYSNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₅N₅O₇
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.41014911 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6867	68.67%
Caco-2	-	0.7739	77.39%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.8009	80.09%
OATP2B1 inhibitior	-	0.7090	70.90%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7512	75.12%
P-glycoprotein inhibitior	+	0.7184	71.84%
P-glycoprotein substrate	+	0.7375	73.75%
CYP3A4 substrate	+	0.6639	66.39%
CYP2C9 substrate	+	0.6031	60.31%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.8738	87.38%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.7691	76.91%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.9178	91.78%
CYP2C8 inhibition	-	0.6181	61.81%
CYP inhibitory promiscuity	-	0.9660	96.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9208	92.08%
Skin irritation	-	0.7865	78.65%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8685	86.85%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6974	69.74%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	+	0.7061	70.61%
Androgen receptor binding	+	0.6753	67.53%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6474	64.74%
Aromatase binding	+	0.6208	62.08%
PPAR gamma	+	0.6105	61.05%
Honey bee toxicity	-	0.7939	79.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.3922	39.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.03%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	96.38%	94.50%
CHEMBL325	Q13547	Histone deacetylase 1	95.98%	95.92%
CHEMBL255	P29275	Adenosine A2b receptor	94.77%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.40%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	94.32%	97.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.90%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.97%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	92.77%	92.97%
CHEMBL217	P14416	Dopamine D2 receptor	91.83%	95.62%
CHEMBL228	P31645	Serotonin transporter	91.64%	95.51%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.08%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.86%	93.40%
CHEMBL4616	Q92847	Ghrelin receptor	89.27%	92.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.06%	82.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.27%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.51%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.48%	91.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.07%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.58%	90.71%
CHEMBL3691	Q13822	Autotaxin	84.38%	96.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL3837	P07711	Cathepsin L	83.87%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.11%	99.17%
CHEMBL3920	Q04759	Protein kinase C theta	82.97%	97.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.88%	93.04%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.63%	97.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.62%	86.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.44%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.27%	94.45%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.01%	97.50%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163051401
• LOTUS: LTS0019073
• wikiData: Q104956318