cyclo[N(Me)Ala-bAla-D-OLeu-Pro-Ile-N(Me)Ile]

Details

• Internal ID: 21f16db2-6de6-47a1-9bf4-2de5fb006d51
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• InChI: InChI=1S/C31H53N5O7/c1-10-19(5)25-30(41)35(9)26(20(6)11-2)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(3)4)29(40)36-16-12-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t19-,20-,21-,22-,23+,25-,26-/m0/s1
• InChI Key: WWALEZSSEHJILM-AMKJHPCNSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₃N₅O₇
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.39449905 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.71
• 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	+	0.6082	60.82%
Caco-2	-	0.7690	76.90%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6915	69.15%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7094	70.94%
P-glycoprotein inhibitior	+	0.6972	69.72%
P-glycoprotein substrate	+	0.7624	76.24%
CYP3A4 substrate	+	0.6194	61.94%
CYP2C9 substrate	+	0.6031	60.31%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.8451	84.51%
CYP2C19 inhibition	-	0.8231	82.31%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.9249	92.49%
CYP2C8 inhibition	-	0.6854	68.54%
CYP inhibitory promiscuity	-	0.9704	97.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9199	91.99%
Skin irritation	-	0.8031	80.31%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.8937	89.37%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6303	63.03%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	+	0.6954	69.54%
Androgen receptor binding	+	0.6001	60.01%
Thyroid receptor binding	+	0.5587	55.87%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	+	0.5999	59.99%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.8343	83.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5952	59.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.42%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.07%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.15%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.73%	90.08%
CHEMBL3837	P07711	Cathepsin L	95.90%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	95.55%	94.50%
CHEMBL255	P29275	Adenosine A2b receptor	94.58%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	92.95%	97.05%
CHEMBL4616	Q92847	Ghrelin receptor	91.23%	92.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.19%	82.38%
CHEMBL226	P30542	Adenosine A1 receptor	90.83%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.54%	99.18%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.74%	92.12%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	89.40%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	88.71%	92.97%
CHEMBL228	P31645	Serotonin transporter	88.53%	95.51%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.15%	90.71%
CHEMBL325	Q13547	Histone deacetylase 1	87.91%	95.92%
CHEMBL217	P14416	Dopamine D2 receptor	87.81%	95.62%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.63%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.88%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.99%	94.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.96%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	84.77%	97.79%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.67%	88.56%
CHEMBL3691	Q13822	Autotaxin	83.45%	96.39%
CHEMBL2443	P49862	Kallikrein 7	82.95%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.95%	96.47%
CHEMBL4072	P07858	Cathepsin B	82.77%	93.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.62%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.76%	97.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.76%	98.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.07%	90.93%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.84%	97.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.56%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.39%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13890769
• LOTUS: LTS0006294
• wikiData: Q104389516