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

Details

• Internal ID: 0939c3bf-e5e6-4ab2-96f8-169c5f67737c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-phenylpropanamide
• SMILES (Canonical): CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)N(C)C
• SMILES (Isomeric): CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)N(C)C
• InChI: InChI=1S/C34H40N4O4/c1-23(2)31-30(37-33(40)29(38(3)4)22-26-13-9-6-10-14-26)34(41)36-28(21-25-11-7-5-8-12-25)32(39)35-20-19-24-15-17-27(42-31)18-16-24/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)
• InChI Key: PEINZJYANJZEKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀N₄O₄
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30495577 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	-	0.6882	68.82%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4305	43.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8568	85.68%
BSEP inhibitior	+	0.9828	98.28%
P-glycoprotein inhibitior	+	0.8667	86.67%
P-glycoprotein substrate	+	0.7117	71.17%
CYP3A4 substrate	+	0.6474	64.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7308	73.08%
CYP3A4 inhibition	+	0.7881	78.81%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.7606	76.06%
CYP2D6 inhibition	-	0.8732	87.32%
CYP1A2 inhibition	-	0.7624	76.24%
CYP2C8 inhibition	-	0.6094	60.94%
CYP inhibitory promiscuity	-	0.8146	81.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5818	58.18%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	+	0.5022	50.22%
Human Ether-a-go-go-Related Gene inhibition	+	0.8904	89.04%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5477	54.77%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6052	60.52%
Acute Oral Toxicity (c)	III	0.6724	67.24%
Estrogen receptor binding	+	0.6752	67.52%
Androgen receptor binding	+	0.6761	67.61%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	-	0.5912	59.12%
PPAR gamma	+	0.7780	77.80%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.9213	92.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.51%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.74%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL3837	P07711	Cathepsin L	91.14%	96.61%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.34%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.64%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	85.60%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.96%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.74%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.98%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.16%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Condalia buxifolia
• Melochia chamaedrys
• Melochia tomentosa
• Scutia buxifolia

Cross-Links

• PubChem: 71437222
• LOTUS: LTS0022388
• wikiData: Q105207140