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

Details

• Internal ID: 679b69d9-f8dd-4e3f-be4e-5e92f4feda6d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone
• InChI: InChI=1S/C31H53N5O7/c1-10-20(6)25-30(41)35(9)26(19(4)5)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(2)3)29(40)36-16-12-11-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t20-,21-,22-,23+,25-,26-/m0/s1
• InChI Key: IYUIDAWSRJAFII-PDVSWFIFSA-N
• Popularity: 0 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: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6477	64.77%
Caco-2	-	0.7722	77.22%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6245	62.45%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4509	45.09%
P-glycoprotein inhibitior	+	0.6780	67.80%
P-glycoprotein substrate	+	0.7803	78.03%
CYP3A4 substrate	+	0.6411	64.11%
CYP2C9 substrate	+	0.6031	60.31%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.7985	79.85%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.9297	92.97%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.7819	78.19%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6387	63.87%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5980	59.80%
skin sensitisation	-	0.8933	89.33%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6219	62.19%
Acute Oral Toxicity (c)	III	0.6270	62.70%
Estrogen receptor binding	+	0.7064	70.64%
Androgen receptor binding	+	0.5889	58.89%
Thyroid receptor binding	+	0.5645	56.45%
Glucocorticoid receptor binding	+	0.6379	63.79%
Aromatase binding	+	0.6272	62.72%
PPAR gamma	+	0.6123	61.23%
Honey bee toxicity	-	0.8222	82.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7098	70.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.17%	96.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.44%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.48%	94.66%
CHEMBL3837	P07711	Cathepsin L	94.99%	96.61%
CHEMBL332	P03956	Matrix metalloproteinase-1	94.96%	94.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	92.91%	98.59%
CHEMBL226	P30542	Adenosine A1 receptor	92.44%	95.93%
CHEMBL1902	P62942	FK506-binding protein 1A	91.89%	97.05%
CHEMBL4616	Q92847	Ghrelin receptor	90.97%	92.00%
CHEMBL3524	P56524	Histone deacetylase 4	90.53%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.10%	90.71%
CHEMBL4072	P07858	Cathepsin B	89.58%	93.67%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	89.48%	97.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.67%	92.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.23%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.40%	99.18%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.28%	95.34%
CHEMBL228	P31645	Serotonin transporter	86.84%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.44%	82.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.43%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	85.39%	97.79%
CHEMBL3691	Q13822	Autotaxin	84.98%	96.39%
CHEMBL1949	P62937	Cyclophilin A	84.53%	98.57%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.53%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.06%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	83.54%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.91%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.64%	89.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.57%	98.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.66%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.66%	90.93%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.47%	88.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.29%	94.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.27%	95.50%
CHEMBL2443	P49862	Kallikrein 7	80.84%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.75%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.70%	99.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.26%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101366648
• LOTUS: LTS0157285
• wikiData: Q105122989