(2S)-N-[(2S,3S)-1-[(3S,7S,10R,13E)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3,3-dimethylbutanamide

Details

• Internal ID: e682d7e4-007f-42d0-ba8b-ea174326db30
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-N-[(2S,3S)-1-[(3S,7S,10R,13E)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3,3-dimethylbutanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(C(C)(C)C)N(C)C)OC
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C(=O)N/C=C/C2=C(C=CC(=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)(C)C)N(C)C)OC
• InChI: InChI=1S/C34H53N5O6/c1-11-20(3)26-30(40)35-17-15-22-19-23(13-14-24(22)44-10)45-25-16-18-39(28(25)31(41)36-26)33(43)27(21(4)12-2)37-32(42)29(38(8)9)34(5,6)7/h13-15,17,19-21,25-29H,11-12,16,18H2,1-10H3,(H,35,40)(H,36,41)(H,37,42)/b17-15+/t20-,21-,25-,26+,27-,28-,29+/m0/s1
• InChI Key: RCKFUKVJGBBKDD-MSEBKCFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₃N₅O₆
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.39958443 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9294	92.94%
Caco-2	-	0.7952	79.52%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5803	58.03%
OATP2B1 inhibitior	+	0.5778	57.78%
OATP1B1 inhibitior	+	0.8516	85.16%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9584	95.84%
P-glycoprotein inhibitior	+	0.8303	83.03%
P-glycoprotein substrate	+	0.8573	85.73%
CYP3A4 substrate	+	0.7149	71.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7521	75.21%
CYP3A4 inhibition	+	0.5293	52.93%
CYP2C9 inhibition	-	0.8597	85.97%
CYP2C19 inhibition	-	0.7900	79.00%
CYP2D6 inhibition	-	0.8674	86.74%
CYP1A2 inhibition	-	0.8073	80.73%
CYP2C8 inhibition	+	0.6253	62.53%
CYP inhibitory promiscuity	-	0.8439	84.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.7863	78.63%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7405	74.05%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6568	65.68%
skin sensitisation	-	0.8683	86.83%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7053	70.53%
Acute Oral Toxicity (c)	III	0.6295	62.95%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	+	0.6360	63.60%
Thyroid receptor binding	+	0.5991	59.91%
Glucocorticoid receptor binding	+	0.7693	76.93%
Aromatase binding	+	0.6571	65.71%
PPAR gamma	+	0.7634	76.34%
Honey bee toxicity	-	0.7906	79.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8396	83.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.31%	94.45%
CHEMBL3837	P07711	Cathepsin L	97.22%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.13%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.10%	85.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.01%	94.66%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.81%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.68%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.15%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.78%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL2535	P11166	Glucose transporter	88.36%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL4072	P07858	Cathepsin B	86.66%	93.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.01%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.90%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.85%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.37%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	83.35%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.95%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.43%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.90%	94.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.63%	90.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.31%	98.33%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 163078246
• LOTUS: LTS0123475
• wikiData: Q105233734