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

Details

• Internal ID: e19cdb6e-e44d-4cb1-a612-b0c95e0b220b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-(dimethylamino)-3-(1H-indol-3-yl)-N-[7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide
• InChI: InChI=1S/C33H43N5O4/c1-20(2)17-27-31(39)34-16-15-22-11-13-24(14-12-22)42-30(21(3)4)29(33(41)36-27)37-32(40)28(38(5)6)18-23-19-35-26-10-8-7-9-25(23)26/h7-16,19-21,27-30,35H,17-18H2,1-6H3,(H,34,39)(H,36,41)(H,37,40)
• InChI Key: QXLFGDAZDRFHAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₃N₅O₄
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.33150487 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	-	0.7457	74.57%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3658	36.58%
OATP2B1 inhibitior	-	0.5690	56.90%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.6504	65.04%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.8663	86.63%
P-glycoprotein substrate	+	0.7554	75.54%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7449	74.49%
CYP3A4 inhibition	+	0.6354	63.54%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.7661	76.61%
CYP2D6 inhibition	-	0.8364	83.64%
CYP1A2 inhibition	-	0.7990	79.90%
CYP2C8 inhibition	+	0.4720	47.20%
CYP inhibitory promiscuity	-	0.5509	55.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5200	52.00%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9573	95.73%
Skin irritation	-	0.7853	78.53%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8486	84.86%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5143	51.43%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7349	73.49%
Acute Oral Toxicity (c)	III	0.6241	62.41%
Estrogen receptor binding	+	0.7189	71.89%
Androgen receptor binding	+	0.7347	73.47%
Thyroid receptor binding	+	0.6413	64.13%
Glucocorticoid receptor binding	+	0.7417	74.17%
Aromatase binding	-	0.4884	48.84%
PPAR gamma	+	0.7625	76.25%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9584	95.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3837	P07711	Cathepsin L	97.34%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.06%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.79%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.71%	92.62%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.40%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.29%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.48%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	88.16%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.12%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.30%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	85.67%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	85.03%	90.20%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.49%	97.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.39%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL1949	P62937	Cyclophilin A	83.93%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.63%	92.12%
CHEMBL255	P29275	Adenosine A2b receptor	82.26%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.40%	85.14%

Plants that contains it

• Ziziphus nummularia

Cross-Links

• PubChem: 162964215
• LOTUS: LTS0192801
• wikiData: Q105229682