(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-6-[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

Details

• Internal ID: 95482af1-5c6e-4478-a7d4-3aa670b1c1ba
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-6-[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)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)N(C)C)OC
• InChI: InChI=1S/C28H42N4O5/c1-8-17(3)23-26(33)29-14-12-19-16-20(10-11-21(19)36-7)37-22-13-15-32(25(22)27(34)30-23)28(35)24(31(5)6)18(4)9-2/h10-12,14,16-18,22-25H,8-9,13,15H2,1-7H3,(H,29,33)(H,30,34)/b14-12+/t17-,18-,22-,23-,24-,25-/m0/s1
• InChI Key: XCEJQXSRAOHPDM-CVVLOAOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂N₄O₅
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.31552045 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8934	89.34%
Caco-2	-	0.6399	63.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6610	66.10%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9104	91.04%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9302	93.02%
P-glycoprotein inhibitior	+	0.8494	84.94%
P-glycoprotein substrate	+	0.7965	79.65%
CYP3A4 substrate	+	0.6750	67.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7244	72.44%
CYP3A4 inhibition	-	0.5347	53.47%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.7639	76.39%
CYP2C8 inhibition	-	0.5791	57.91%
CYP inhibitory promiscuity	-	0.8623	86.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5919	59.19%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9731	97.31%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7214	72.14%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7670	76.70%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.7474	74.74%
Androgen receptor binding	+	0.6180	61.80%
Thyroid receptor binding	+	0.5989	59.89%
Glucocorticoid receptor binding	+	0.7953	79.53%
Aromatase binding	+	0.6071	60.71%
PPAR gamma	+	0.7479	74.79%
Honey bee toxicity	-	0.8260	82.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5652	56.52%
Fish aquatic toxicity	+	0.8290	82.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.77%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	93.66%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.52%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.99%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.70%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.39%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.84%	97.25%
CHEMBL3837	P07711	Cathepsin L	87.50%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.11%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.93%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.91%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.64%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.63%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.26%	94.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.84%	97.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.73%	92.62%

Plants that contains it

• Paliurus ramosissimus

Cross-Links

• PubChem: 101063133
• LOTUS: LTS0028170
• wikiData: Q105324987