(2S)-N-[(2S)-1-[(7S,10S,13E)-10-butan-2-yl-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)-4-methylpentanamide

Details

• Internal ID: 5e175293-227e-44e1-9a52-fc9af19416f1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(2S)-1-[(7S,10S,13E)-10-butan-2-yl-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)-4-methylpentanamide
• SMILES (Canonical): CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)N(C)C
• SMILES (Isomeric): CCC(C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)OC3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)N(C)C
• InChI: InChI=1S/C36H49N5O5/c1-7-24(4)31-34(43)37-19-17-25-13-15-27(16-14-25)46-30-18-20-41(32(30)35(44)39-31)36(45)28(22-26-11-9-8-10-12-26)38-33(42)29(40(5)6)21-23(2)3/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,43)(H,38,42)(H,39,44)/b19-17+/t24?,28-,29-,30?,31-,32-/m0/s1
• InChI Key: QIIAHRYZRXDYGH-GJSCOWAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₉N₅O₅
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.37336968 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9709	97.09%
Caco-2	-	0.7963	79.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5403	54.03%
OATP2B1 inhibitior	+	0.7159	71.59%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.9063	90.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9757	97.57%
P-glycoprotein inhibitior	+	0.8706	87.06%
P-glycoprotein substrate	+	0.8346	83.46%
CYP3A4 substrate	+	0.7071	70.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7357	73.57%
CYP3A4 inhibition	+	0.7082	70.82%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8349	83.49%
CYP2D6 inhibition	-	0.8762	87.62%
CYP1A2 inhibition	-	0.9082	90.82%
CYP2C8 inhibition	+	0.4445	44.45%
CYP inhibitory promiscuity	-	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9453	94.53%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7891	78.91%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7276	72.76%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5629	56.29%
Acute Oral Toxicity (c)	III	0.6625	66.25%
Estrogen receptor binding	+	0.7324	73.24%
Androgen receptor binding	+	0.7058	70.58%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.7353	73.53%
Aromatase binding	-	0.4875	48.75%
PPAR gamma	+	0.7694	76.94%
Honey bee toxicity	-	0.8270	82.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9594	95.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.95%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.87%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.42%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.79%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.50%	97.14%
CHEMBL4072	P07858	Cathepsin B	94.11%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.90%	93.00%
CHEMBL1801	P00747	Plasminogen	92.03%	92.44%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.29%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.84%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.85%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.80%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	86.36%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.99%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.24%	98.05%
CHEMBL4208	P20618	Proteasome component C5	85.21%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.26%	100.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.42%	98.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.69%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL204	P00734	Thrombin	82.50%	96.01%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.87%	95.48%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.82%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	81.70%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	81.64%	98.10%
CHEMBL5028	O14672	ADAM10	81.06%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.30%	95.83%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.20%	88.56%

Plants that contains it

• Ziziphus lotus

Cross-Links

• PubChem: 101917049
• LOTUS: LTS0206648
• wikiData: Q105221403