(2S,3S)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16E)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide

Details

• Internal ID: b6efe7a1-c0f3-413e-ae10-81bade304119
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16E)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=CC(=C4)O2)O)N(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C/C4=C(C=CC(=C4)O2)O)N(C)C
• InChI: InChI=1S/C32H47N5O6/c1-7-20(4)27(35(5)6)30(40)34-23(17-19(2)3)31(41)37-16-13-26-28(37)32(42)36-15-8-9-24(36)29(39)33-14-12-21-18-22(43-26)10-11-25(21)38/h10-12,14,18-20,23-24,26-28,38H,7-9,13,15-17H2,1-6H3,(H,33,39)(H,34,40)/b14-12+/t20-,23-,24-,26-,27-,28-/m0/s1
• InChI Key: JFMKQIFANPDSOR-WZXCIJRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₇N₅O₆
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.35263424 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	-	0.8000	80.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6435	64.35%
OATP2B1 inhibitior	-	0.5618	56.18%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9521	95.21%
P-glycoprotein inhibitior	+	0.8056	80.56%
P-glycoprotein substrate	+	0.8365	83.65%
CYP3A4 substrate	+	0.7016	70.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7397	73.97%
CYP3A4 inhibition	-	0.6749	67.49%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	-	0.8093	80.93%
CYP2D6 inhibition	-	0.8632	86.32%
CYP1A2 inhibition	-	0.9202	92.02%
CYP2C8 inhibition	+	0.5107	51.07%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5253	52.53%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8711	87.11%
Acute Oral Toxicity (c)	III	0.6804	68.04%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	+	0.7488	74.88%
Thyroid receptor binding	+	0.5630	56.30%
Glucocorticoid receptor binding	+	0.6829	68.29%
Aromatase binding	+	0.5721	57.21%
PPAR gamma	+	0.7030	70.30%
Honey bee toxicity	-	0.8247	82.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8035	80.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.30%	96.61%
CHEMBL204	P00734	Thrombin	96.71%	96.01%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.05%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.41%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.41%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.85%	98.33%
CHEMBL4208	P20618	Proteasome component C5	91.99%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.21%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.89%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.17%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	88.05%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.88%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.68%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.33%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	85.96%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.79%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.67%	99.15%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.94%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.28%	85.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.67%	92.88%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.53%	97.64%
CHEMBL3691	Q13822	Autotaxin	82.96%	96.39%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.66%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.92%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.42%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.97%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101370532
• LOTUS: LTS0036207
• wikiData: Q105126759