CID 10647233

Details

• Internal ID: 9cab999a-3778-47c0-ba3a-7f5bffd59e16
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,6R)-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-nonaene-4,16-dione
• InChI: InChI=1S/C27H21N3O4/c1-27-25(33-2)18(31)11-19(34-27)29-16-9-5-3-7-13(16)21-22-15(12-28-26(22)32)20-14-8-4-6-10-17(14)30(27)24(20)23(21)29/h3-10,19,25H,11-12H2,1-2H3,(H,28,32)/t19-,25+,27+/m1/s1
• InChI Key: CQEYKSOPHNOEBZ-KAZGAHJFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₁N₃O₄
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.15320616 g/mol
• Topological Polar Surface Area (TPSA): 74.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• BDBM50547726

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7914	79.14%
Caco-2	-	0.5739	57.39%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4881	48.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8849	88.49%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9604	96.04%
P-glycoprotein inhibitior	+	0.7976	79.76%
P-glycoprotein substrate	+	0.7863	78.63%
CYP3A4 substrate	+	0.6910	69.10%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.6367	63.67%
CYP2C9 inhibition	-	0.5808	58.08%
CYP2C19 inhibition	-	0.6022	60.22%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.5618	56.18%
CYP2C8 inhibition	+	0.5910	59.10%
CYP inhibitory promiscuity	+	0.5751	57.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6106	61.06%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9771	97.71%
Skin irritation	-	0.8186	81.86%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	+	0.6282	62.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.6725	67.25%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5697	56.97%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5398	53.98%
Acute Oral Toxicity (c)	III	0.5867	58.67%
Estrogen receptor binding	+	0.7961	79.61%
Androgen receptor binding	+	0.6723	67.23%
Thyroid receptor binding	+	0.5570	55.70%
Glucocorticoid receptor binding	+	0.8233	82.33%
Aromatase binding	+	0.6440	64.40%
PPAR gamma	+	0.7817	78.17%
Honey bee toxicity	-	0.6661	66.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.7191	71.91%

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	99.24%	81.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.83%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.36%	83.10%
CHEMBL3384	Q16512	Protein kinase N1	98.04%	80.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.83%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.25%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.72%	95.56%
CHEMBL2801	Q13557	CaM kinase II delta	96.68%	84.49%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.34%	85.30%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	96.05%	80.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	95.58%	88.81%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.06%	87.16%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	95.03%	91.83%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	94.99%	94.29%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.87%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	94.20%	85.11%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.56%	80.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	93.26%	96.64%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	93.20%	88.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.13%	95.89%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	92.89%	83.65%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	92.80%	96.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.60%	96.47%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	92.29%	90.48%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.18%	90.95%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	91.93%	89.23%
CHEMBL3820	P35557	Hexokinase type IV	91.02%	91.96%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.91%	90.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.44%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.39%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	90.28%	98.59%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.04%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.77%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.09%	92.67%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	89.08%	91.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	88.63%	82.50%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	88.17%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.65%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.11%	97.14%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	85.06%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.33%	80.96%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.12%	96.39%
CHEMBL1936	P10721	Stem cell growth factor receptor	84.04%	84.17%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	83.98%	81.58%
CHEMBL299	P17252	Protein kinase C alpha	83.15%	98.03%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.48%	95.64%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.57%	92.88%
CHEMBL3524	P56524	Histone deacetylase 4	80.84%	92.97%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	80.56%	89.32%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.17%	97.25%

Plants that contains it

• Stenochlaena palustris

Cross-Links

• PubChem: 10647233
• LOTUS: LTS0199843
• wikiData: Q105138592