cyclo[N(Me)Ala-D-Leu-D-N(Me)Phe-Gly]

Details

• Internal ID: 97eed18a-b672-4931-9d9d-14a7445ff15e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3R,6S,12R)-12-benzyl-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• InChI: InChI=1S/C22H32N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,23,29)(H,24,28)/t15-,17+,18+/m0/s1
• InChI Key: YEAGYKIPJBXZBE-CGTJXYLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂N₄O₄
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.24235551 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4220	42.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9120	91.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6172	61.72%
P-glycoprotein inhibitior	+	0.6217	62.17%
P-glycoprotein substrate	+	0.8677	86.77%
CYP3A4 substrate	+	0.5944	59.44%
CYP2C9 substrate	+	0.5733	57.33%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.7804	78.04%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	-	0.7974	79.74%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8223	82.23%
Carcinogenicity (trinary)	Non-required	0.6627	66.27%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9940	99.40%
Skin irritation	-	0.7587	75.87%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3615	36.15%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.8870	88.70%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.6884	68.84%
Estrogen receptor binding	-	0.7180	71.80%
Androgen receptor binding	+	0.6637	66.37%
Thyroid receptor binding	-	0.6089	60.89%
Glucocorticoid receptor binding	-	0.5559	55.59%
Aromatase binding	-	0.7211	72.11%
PPAR gamma	+	0.5430	54.30%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4580	45.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.97%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.28%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.80%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.49%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.38%	85.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.06%	96.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.61%	89.67%
CHEMBL255	P29275	Adenosine A2b receptor	81.89%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.25%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162980451
• LOTUS: LTS0059778
• wikiData: Q105347118