2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3S,4S,7S,10Z)-7-methyl-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: 9045d5f2-2a28-40ae-bff6-19811450b071
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3S,4S,7S,10Z)-7-methyl-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/C30H37N5O4/c1-18(2)27-26(30(38)33-19(3)28(36)31-15-14-20-10-12-22(39-27)13-11-20)34-29(37)25(35(4)5)16-21-17-32-24-9-7-6-8-23(21)24/h6-15,17-19,25-27,32H,16H2,1-5H3,(H,31,36)(H,33,38)(H,34,37)/b15-14-/t19-,25?,26-,27-/m0/s1
• InChI Key: LARYXOSDFXFMIS-MRAZAYBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₇N₅O₄
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.28455468 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9553	95.53%
Caco-2	-	0.7075	70.75%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5206	52.06%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.6504	65.04%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9845	98.45%
P-glycoprotein inhibitior	+	0.8505	85.05%
P-glycoprotein substrate	+	0.7098	70.98%
CYP3A4 substrate	+	0.6786	67.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7449	74.49%
CYP3A4 inhibition	+	0.6098	60.98%
CYP2C9 inhibition	-	0.8577	85.77%
CYP2C19 inhibition	-	0.7658	76.58%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	-	0.7566	75.66%
CYP2C8 inhibition	+	0.4883	48.83%
CYP inhibitory promiscuity	+	0.5373	53.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9678	96.78%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7755	77.55%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5034	50.34%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8075	80.75%
Acute Oral Toxicity (c)	III	0.6347	63.47%
Estrogen receptor binding	+	0.6327	63.27%
Androgen receptor binding	+	0.6844	68.44%
Thyroid receptor binding	+	0.6399	63.99%
Glucocorticoid receptor binding	+	0.7331	73.31%
Aromatase binding	-	0.5777	57.77%
PPAR gamma	+	0.6773	67.73%
Honey bee toxicity	-	0.7838	78.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.99%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.47%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.20%	99.23%
CHEMBL3837	P07711	Cathepsin L	89.94%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.71%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.73%	97.79%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.57%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.58%	97.64%
CHEMBL255	P29275	Adenosine A2b receptor	87.10%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL1949	P62937	Cyclophilin A	86.23%	98.57%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.31%	83.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.30%	95.71%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.79%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.82%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.11%	83.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.04%	97.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.09%	97.25%

Plants that contains it

• Waltheria communis

Cross-Links

• PubChem: 100994181
• LOTUS: LTS0014223
• wikiData: Q105148887