(2S,3S,4S,6R)-4-amino-3-methoxy-2-methyl-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-16-one

Details

• Internal ID: c4c5283a-7ea2-4600-9958-d65b40cd1559
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3S,4S,6R)-4-amino-3-methoxy-2-methyl-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-16-one
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC
• SMILES (Isomeric): C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC
• InChI: InChI=1S/C27H24N4O3/c1-27-25(33-2)16(28)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25H,11-12,28H2,1-2H3,(H,29,32)/t16-,19+,25-,27-/m0/s1
• InChI Key: JJIDUOWALRMQNQ-QSDIEOHGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₄N₄O₃
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.18484064 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8455	84.55%
Caco-2	-	0.5826	58.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6115	61.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9559	95.59%
P-glycoprotein inhibitior	+	0.8128	81.28%
P-glycoprotein substrate	+	0.8919	89.19%
CYP3A4 substrate	+	0.6891	68.91%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8225	82.25%
CYP3A4 inhibition	+	0.5436	54.36%
CYP2C9 inhibition	-	0.6136	61.36%
CYP2C19 inhibition	-	0.6060	60.60%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	+	0.5250	52.50%
CYP2C8 inhibition	+	0.7406	74.06%
CYP inhibitory promiscuity	+	0.6313	63.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5452	54.52%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9793	97.93%
Skin irritation	-	0.7999	79.99%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.6546	65.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6792	67.92%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6447	64.47%
skin sensitisation	-	0.8833	88.33%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5127	51.27%
Acute Oral Toxicity (c)	III	0.5870	58.70%
Estrogen receptor binding	+	0.8237	82.37%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	+	0.7485	74.85%
PPAR gamma	+	0.7897	78.97%
Honey bee toxicity	-	0.6830	68.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.8519	85.19%

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	99.36%	81.14%
CHEMBL3384	Q16512	Protein kinase N1	99.15%	80.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	98.31%	88.81%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.24%	83.10%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	98.03%	94.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.45%	80.00%
CHEMBL2801	Q13557	CaM kinase II delta	97.37%	84.49%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	97.37%	90.48%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	97.32%	96.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.07%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.92%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.77%	97.09%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.24%	87.16%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	95.28%	91.83%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	94.96%	89.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.88%	85.30%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	94.86%	83.65%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	94.59%	88.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	94.59%	85.11%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.47%	80.00%
CHEMBL3820	P35557	Hexokinase type IV	94.30%	91.96%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.88%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.86%	91.79%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.74%	90.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.55%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	93.31%	96.00%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	93.02%	91.00%
CHEMBL299	P17252	Protein kinase C alpha	92.03%	98.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.54%	95.83%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	90.52%	96.47%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.47%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.33%	94.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.12%	82.86%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.43%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.30%	93.99%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	89.26%	82.50%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	88.47%	97.50%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	88.22%	81.58%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.96%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.83%	97.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.82%	91.38%
CHEMBL2996	Q05655	Protein kinase C delta	86.64%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	86.35%	98.59%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.83%	95.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.57%	91.07%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.05%	97.03%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	85.03%	98.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.25%	97.25%
CHEMBL2599	P43405	Tyrosine-protein kinase SYK	84.12%	97.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.80%	91.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.86%	90.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.55%	92.88%
CHEMBL6167	O95835	Serine/threonine-protein kinase LATS1	81.49%	98.33%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	81.11%	89.32%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.54%	84.17%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	80.46%	80.33%
CHEMBL2147	P11309	Serine/threonine-protein kinase PIM1	80.12%	97.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100975857
• LOTUS: LTS0142525
• wikiData: Q104389677