N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)pentanamide

Details

• Internal ID: 9508f600-dc29-40b2-8dab-454c5f24ab7b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)pentanamide
• InChI: InChI=1S/C32H41N5O4/c1-6-20(4)27(33-5)31(39)37-28-29(19(2)3)41-23-13-11-21(12-14-23)15-16-34-30(38)26(36-32(28)40)17-22-18-35-25-10-8-7-9-24(22)25/h7-16,18-20,26-29,33,35H,6,17H2,1-5H3,(H,34,38)(H,36,40)(H,37,39)
• InChI Key: KYQXCBBTHKLTLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₁N₅O₄
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.31585481 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	-	0.7693	76.93%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4550	45.50%
OATP2B1 inhibitior	-	0.7133	71.33%
OATP1B1 inhibitior	+	0.8642	86.42%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.8232	82.32%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9933	99.33%
P-glycoprotein inhibitior	+	0.8733	87.33%
P-glycoprotein substrate	+	0.7534	75.34%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	+	0.6292	62.92%
CYP2C9 inhibition	-	0.6488	64.88%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.8381	83.81%
CYP1A2 inhibition	-	0.7306	73.06%
CYP2C8 inhibition	+	0.5791	57.91%
CYP inhibitory promiscuity	+	0.7704	77.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4833	48.33%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9656	96.56%
Skin irritation	-	0.7967	79.67%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8537	85.37%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5268	52.68%
skin sensitisation	-	0.8709	87.09%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4683	46.83%
Acute Oral Toxicity (c)	III	0.5766	57.66%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	+	0.6416	64.16%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	-	0.5441	54.41%
PPAR gamma	+	0.7740	77.40%
Honey bee toxicity	-	0.7908	79.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9516	95.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.33%	92.62%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.47%	83.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	91.28%	95.71%
CHEMBL255	P29275	Adenosine A2b receptor	91.15%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.45%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.92%	89.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.60%	88.56%
CHEMBL3837	P07711	Cathepsin L	86.59%	96.61%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.47%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.76%	97.64%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.48%	96.31%
CHEMBL1949	P62937	Cyclophilin A	83.51%	98.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.23%	92.88%
CHEMBL4644	P41968	Melanocortin receptor 3	82.98%	99.52%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.48%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.79%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.93%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.55%	90.08%

Plants that contains it

• Discaria americana

Cross-Links

• PubChem: 163004962
• LOTUS: LTS0046479
• wikiData: Q105147872