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

Details

• Internal ID: f3491c11-b62c-445a-96fc-f4c16ba802c5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-(dimethylamino)-N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide
• SMILES (Canonical): CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
• SMILES (Isomeric): CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C
• InChI: InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-
• InChI Key: BDHCXPWIDHVEQN-HNENSFHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₉N₅O₄
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.30020474 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	-	0.7757	77.57%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6208	62.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.6504	65.04%
OCT2 inhibitior	-	0.8529	85.29%
BSEP inhibitior	+	0.9898	98.98%
P-glycoprotein inhibitior	+	0.8434	84.34%
P-glycoprotein substrate	+	0.7372	73.72%
CYP3A4 substrate	+	0.6688	66.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7449	74.49%
CYP3A4 inhibition	+	0.7140	71.40%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.7131	71.31%
CYP2D6 inhibition	-	0.8431	84.31%
CYP1A2 inhibition	-	0.7692	76.92%
CYP2C8 inhibition	-	0.6083	60.83%
CYP inhibitory promiscuity	+	0.5521	55.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4970	49.70%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7983	79.83%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8606	86.06%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.8809	88.09%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6090	60.90%
Acute Oral Toxicity (c)	III	0.6308	63.08%
Estrogen receptor binding	+	0.6639	66.39%
Androgen receptor binding	+	0.7213	72.13%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.7308	73.08%
Aromatase binding	-	0.5687	56.87%
PPAR gamma	+	0.7559	75.59%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8987	89.87%

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	98.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL3837	P07711	Cathepsin L	96.38%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.80%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.73%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.99%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.45%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.93%	90.08%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.41%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	85.90%	98.59%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.30%	95.71%
CHEMBL5028	O14672	ADAM10	84.23%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	84.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.90%	97.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.80%	95.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.00%	97.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.71%	96.47%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.64%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Senecio integerrimus
• Senecio squalidus

Cross-Links

• PubChem: 5856134
• NPASS: NPC214780