(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-16-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

Details

• Internal ID: 0067c071-f73c-46c4-85f9-7a8f379b8abd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-16-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=C(C=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)N(C)C)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N/C=C\C2=C(C=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)CC)N(C)C)O
• InChI: InChI=1S/C36H49N5O6/c1-7-22(3)30-33(43)37-18-16-25-14-15-26(21-28(25)42)47-29-17-19-41(32(29)35(45)39-30)36(46)27(20-24-12-10-9-11-13-24)38-34(44)31(40(5)6)23(4)8-2/h9-16,18,21-23,27,29-32,42H,7-8,17,19-20H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/b18-16-/t22-,23-,27-,29-,30-,31-,32-/m0/s1
• InChI Key: BDUCPJSCCUTOTA-VEKXVPBMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₉N₅O₆
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.36828430 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8983	89.83%
Caco-2	-	0.8288	82.88%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7332	73.32%
OATP2B1 inhibitior	+	0.5772	57.72%
OATP1B1 inhibitior	+	0.8368	83.68%
OATP1B3 inhibitior	+	0.8981	89.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9915	99.15%
P-glycoprotein inhibitior	+	0.8428	84.28%
P-glycoprotein substrate	+	0.8381	83.81%
CYP3A4 substrate	+	0.7139	71.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7397	73.97%
CYP3A4 inhibition	+	0.6008	60.08%
CYP2C9 inhibition	-	0.8496	84.96%
CYP2C19 inhibition	-	0.8361	83.61%
CYP2D6 inhibition	-	0.8738	87.38%
CYP1A2 inhibition	-	0.9010	90.10%
CYP2C8 inhibition	+	0.5500	55.00%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5668	56.68%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4067	40.67%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8799	87.99%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7168	71.68%
Acute Oral Toxicity (c)	III	0.6569	65.69%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.6839	68.39%
Thyroid receptor binding	+	0.5865	58.65%
Glucocorticoid receptor binding	+	0.7686	76.86%
Aromatase binding	+	0.5360	53.60%
PPAR gamma	+	0.7765	77.65%
Honey bee toxicity	-	0.7651	76.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9313	93.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.87%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.22%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.57%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.03%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.15%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	89.92%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.54%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL204	P00734	Thrombin	85.15%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.44%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.18%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.75%	93.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.56%	93.99%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.48%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.45%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.00%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.85%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.60%	91.19%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.11%	95.48%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.10%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.92%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.83%	99.23%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.51%	98.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162935936
• LOTUS: LTS0014773
• wikiData: Q104924715