1-[2-[[3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Details

• Internal ID: 36c3b5e2-4315-4b6f-914f-2c883b600240
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 1-[2-[[3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C29H44BrClN6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)
• InChI Key: NONLYEHCSKGAFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄BrClN₆O₆
• Molecular Weight: 688.10 g/mol
• Exact Mass: 686.21942 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.8006	80.06%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6606	66.06%
P-glycoprotein inhibitior	+	0.6516	65.16%
P-glycoprotein substrate	+	0.8649	86.49%
CYP3A4 substrate	+	0.7286	72.86%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	+	0.5494	54.94%
CYP2C9 inhibition	-	0.7299	72.99%
CYP2C19 inhibition	-	0.6261	62.61%
CYP2D6 inhibition	-	0.8270	82.70%
CYP1A2 inhibition	-	0.7556	75.56%
CYP2C8 inhibition	+	0.6452	64.52%
CYP inhibitory promiscuity	-	0.8103	81.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7421	74.21%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3992	39.92%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5712	57.12%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9303	93.03%
Acute Oral Toxicity (c)	III	0.6010	60.10%
Estrogen receptor binding	+	0.8055	80.55%
Androgen receptor binding	+	0.7210	72.10%
Thyroid receptor binding	+	0.5246	52.46%
Glucocorticoid receptor binding	+	0.6093	60.93%
Aromatase binding	+	0.6367	63.67%
PPAR gamma	+	0.6404	64.04%
Honey bee toxicity	-	0.7602	76.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9171	91.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL204	P00734	Thrombin	99.58%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.19%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.97%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.41%	83.82%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	97.34%	95.34%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	97.04%	88.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.63%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.46%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.30%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.25%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	94.35%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.15%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	92.93%	90.17%
CHEMBL238	Q01959	Dopamine transporter	92.93%	95.88%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	92.66%	83.65%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.98%	95.52%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.27%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.85%	89.34%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.66%	97.23%
CHEMBL340	P08684	Cytochrome P450 3A4	89.17%	91.19%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.95%	96.11%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.93%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.87%	89.62%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.66%	98.05%
CHEMBL5646	Q6L5J4	FML2_HUMAN	88.56%	100.00%
CHEMBL4208	P20618	Proteasome component C5	88.38%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.89%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.84%	85.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.68%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.65%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.23%	92.88%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	87.20%	91.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.69%	96.00%
CHEMBL3729	P22748	Carbonic anhydrase IV	86.21%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.08%	97.29%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.98%	96.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.89%	93.56%
CHEMBL5028	O14672	ADAM10	85.69%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.29%	96.90%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.86%	85.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.70%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.64%	96.38%
CHEMBL4123	P30989	Neurotensin receptor 1	84.22%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.10%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.93%	96.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.90%	96.37%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.75%	95.58%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL4805	Q99572	P2X purinoceptor 7	82.65%	97.50%
CHEMBL3384	Q16512	Protein kinase N1	82.47%	80.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.29%	94.66%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.61%	89.33%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.59%	90.48%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.95%	97.47%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.75%	97.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.31%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78072170
• LOTUS: LTS0192508
• wikiData: Q104179842