(3R,7R,10S,13Z)-10-[(2S)-butan-2-yl]-6-[(2S)-2-(dimethylamino)-4-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: 15e3dd59-2021-4580-8085-4f6db8e9db4a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3R,7R,10S,13Z)-10-[(2S)-butan-2-yl]-6-[(2S)-2-(dimethylamino)-4-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(CC(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](CC(C)C)N(C)C)OC
• InChI: InChI=1S/C28H42N4O5/c1-8-18(4)24-26(33)29-13-11-19-16-20(9-10-22(19)36-7)37-23-12-14-32(25(23)27(34)30-24)28(35)21(31(5)6)15-17(2)3/h9-11,13,16-18,21,23-25H,8,12,14-15H2,1-7H3,(H,29,33)(H,30,34)/b13-11-/t18-,21-,23+,24-,25+/m0/s1
• InChI Key: BPPFBXBVJWRESO-NWEGYHKVSA-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	+	0.9595	95.95%
Caco-2	-	0.6215	62.15%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6462	64.62%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9036	90.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9213	92.13%
P-glycoprotein inhibitior	+	0.8327	83.27%
P-glycoprotein substrate	+	0.8031	80.31%
CYP3A4 substrate	+	0.6807	68.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7244	72.44%
CYP3A4 inhibition	-	0.5283	52.83%
CYP2C9 inhibition	-	0.8672	86.72%
CYP2C19 inhibition	-	0.8309	83.09%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	+	0.4690	46.90%
CYP inhibitory promiscuity	-	0.8993	89.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9707	97.07%
Skin irritation	-	0.7870	78.70%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6984	69.84%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8403	84.03%
Acute Oral Toxicity (c)	III	0.6566	65.66%
Estrogen receptor binding	+	0.7577	75.77%
Androgen receptor binding	+	0.6362	63.62%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.7005	70.05%
Honey bee toxicity	-	0.8363	83.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5901	59.01%
Fish aquatic toxicity	+	0.9321	93.21%

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	99.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.62%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	95.52%	94.45%
CHEMBL3837	P07711	Cathepsin L	94.07%	96.61%
CHEMBL4208	P20618	Proteasome component C5	92.93%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.68%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.44%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.39%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.16%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.25%	96.21%
CHEMBL2535	P11166	Glucose transporter	84.24%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL204	P00734	Thrombin	82.23%	96.01%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.93%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%
CHEMBL2443	P49862	Kallikrein 7	80.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.26%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.25%	90.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

• Ziziphus mucronata

Cross-Links

• PubChem: 163190108
• LOTUS: LTS0271044
• wikiData: Q104943400