(3-Methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-methylcyanamide

Details

• Internal ID: 927d1dbb-721e-434e-801f-6e723815a99c
• IUPAC Name: (3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-methylcyanamide
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C#N)OC
• SMILES (Isomeric): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C#N)OC
• InChI: InChI=1S/C29H25N5O3/c1-29-27(36-3)20(32(2)14-30)12-21(37-29)33-18-10-6-4-8-15(18)23-24-17(13-31-28(24)35)22-16-9-5-7-11-19(16)34(29)26(22)25(23)33/h4-11,20-21,27H,12-13H2,1-3H3,(H,31,35)
• InChI Key: KPHYDWCWSJOGAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₅N₅O₃
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.19573968 g/mol
• Topological Polar Surface Area (TPSA): 84.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8802	88.02%
Caco-2	-	0.6659	66.59%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7025	70.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	+	0.9658	96.58%
P-glycoprotein inhibitior	+	0.8602	86.02%
P-glycoprotein substrate	+	0.8644	86.44%
CYP3A4 substrate	+	0.7346	73.46%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.6267	62.67%
CYP2C9 inhibition	-	0.6667	66.67%
CYP2C19 inhibition	-	0.6892	68.92%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	-	0.5081	50.81%
CYP2C8 inhibition	+	0.6925	69.25%
CYP inhibitory promiscuity	-	0.5800	58.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9724	97.24%
Skin irritation	-	0.7971	79.71%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.6746	67.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6553	65.53%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6414	64.14%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6362	63.62%
Acute Oral Toxicity (c)	III	0.5772	57.72%
Estrogen receptor binding	+	0.7859	78.59%
Androgen receptor binding	+	0.6691	66.91%
Thyroid receptor binding	+	0.6767	67.67%
Glucocorticoid receptor binding	+	0.8343	83.43%
Aromatase binding	+	0.7754	77.54%
PPAR gamma	+	0.7547	75.47%
Honey bee toxicity	-	0.5831	58.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.6583	65.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	99.52%	81.14%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	98.96%	94.29%
CHEMBL2801	Q13557	CaM kinase II delta	98.47%	84.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL3384	Q16512	Protein kinase N1	98.28%	80.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	98.16%	80.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.89%	93.99%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	97.87%	88.81%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	97.60%	90.48%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	97.46%	96.64%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	97.15%	83.65%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.07%	85.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	95.92%	95.83%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.88%	85.30%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.76%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.75%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.54%	95.64%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.25%	87.16%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.08%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.01%	89.00%
CHEMBL3820	P35557	Hexokinase type IV	94.85%	91.96%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	94.77%	98.19%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.74%	80.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	94.60%	89.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.40%	85.14%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	94.15%	97.03%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	93.53%	81.58%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	93.12%	91.83%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.82%	90.95%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	92.60%	88.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.20%	95.89%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.09%	96.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.59%	91.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.02%	91.79%
CHEMBL228	P31645	Serotonin transporter	90.99%	95.51%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.50%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.16%	90.08%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	90.09%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.68%	97.14%
CHEMBL2954	P25774	Cathepsin S	89.65%	95.60%
CHEMBL1871	P10275	Androgen Receptor	89.37%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	89.25%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	89.09%	98.59%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	89.01%	89.32%
CHEMBL240	Q12809	HERG	88.63%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.14%	98.75%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	87.82%	96.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.63%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.34%	99.23%
CHEMBL1914	P06276	Butyrylcholinesterase	86.91%	95.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	86.37%	82.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.11%	89.44%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	84.65%	98.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.61%	93.65%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.21%	92.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.92%	95.36%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.41%	96.67%
CHEMBL3837	P07711	Cathepsin L	82.31%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.76%	93.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.64%	88.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.59%	93.03%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	80.24%	97.50%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.14%	85.49%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.11%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78094796
• LOTUS: LTS0082565
• wikiData: Q104170492