(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Details

• Internal ID: 907a4472-84af-480c-9f33-b6489b11593b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2S)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H3,26,27)(H,28,35)(H,29,36)/t15-,16+,17+,18+,19+,20-,21+/m1/s1
• InChI Key: SVXQGBWHWPVWRI-XYIAWKELSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂N₆O₇
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.31149770 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -2.12
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9092	90.92%
Caco-2	-	0.8447	84.47%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5879	58.79%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.8851	88.51%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.7854	78.54%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5145	51.45%
P-glycoprotein inhibitior	-	0.4490	44.90%
P-glycoprotein substrate	+	0.8906	89.06%
CYP3A4 substrate	+	0.6857	68.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8271	82.71%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.8850	88.50%
CYP2C19 inhibition	-	0.8674	86.74%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.8294	82.94%
CYP2C8 inhibition	-	0.6198	61.98%
CYP inhibitory promiscuity	-	0.9891	98.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5477	54.77%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9599	95.99%
Skin irritation	-	0.7493	74.93%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4600	46.00%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5627	56.27%
skin sensitisation	-	0.8389	83.89%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8692	86.92%
Acute Oral Toxicity (c)	III	0.5499	54.99%
Estrogen receptor binding	+	0.6210	62.10%
Androgen receptor binding	+	0.5971	59.71%
Thyroid receptor binding	-	0.5140	51.40%
Glucocorticoid receptor binding	+	0.5560	55.60%
Aromatase binding	+	0.6033	60.33%
PPAR gamma	+	0.5817	58.17%
Honey bee toxicity	-	0.7769	77.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6425	64.25%

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	99.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL204	P00734	Thrombin	97.78%	96.01%
CHEMBL5028	O14672	ADAM10	92.19%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.19%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.27%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.79%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.45%	96.03%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.90%	97.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.81%	98.33%
CHEMBL3776	Q14790	Caspase-8	89.70%	97.06%
CHEMBL4208	P20618	Proteasome component C5	88.97%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.09%	97.25%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	87.40%	81.88%
CHEMBL340	P08684	Cytochrome P450 3A4	87.11%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.72%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.63%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	85.55%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.36%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.27%	96.77%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.27%	95.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.19%	89.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.29%	90.71%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.27%	96.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.90%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.67%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.45%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.44%	89.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.43%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.91%	97.21%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.80%	98.57%
CHEMBL4072	P07858	Cathepsin B	82.23%	93.67%
CHEMBL255	P29275	Adenosine A2b receptor	82.17%	98.59%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.73%	96.25%
CHEMBL3691	Q13822	Autotaxin	81.66%	96.39%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.47%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.76%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163188410
• LOTUS: LTS0242465
• wikiData: Q105262515