CID 11583784

Details

• Internal ID: 42293aa2-0ba1-47f4-9140-0de0cebbcab7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,7R,9R)-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetrazanonacyclo[15.12.2.12,9.03,7.010,31.011,16.018,22.023,30.024,29]dotriaconta-11,13,15,17,22,24,26,28,30-nonaene-5,19-dione
• SMILES (Canonical): CC12C3C(CC(O1)N4C5=CC=CC=C5C6=C7C(=C8C9=CC=CC=C9N2C8=C64)CNC7=O)N(C(=O)O3)C
• SMILES (Isomeric): C[C@@]12[C@H]3[C@@H](C[C@@H](O1)N4C5=CC=CC=C5C6=C7C(=C8C9=CC=CC=C9N2C8=C64)CNC7=O)N(C(=O)O3)C
• InChI: InChI=1S/C28H22N4O4/c1-28-25-18(30(2)27(34)35-25)11-19(36-28)31-16-9-5-3-7-13(16)21-22-15(12-29-26(22)33)20-14-8-4-6-10-17(14)32(28)24(20)23(21)31/h3-10,18-19,25H,11-12H2,1-2H3,(H,29,33)/t18-,19-,25-,28+/m1/s1
• InChI Key: UDXCOJMLJPAVLF-HQFKMNNBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂N₄O₄
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.16410520 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEBI:212754
• (2S,3R,7R,9R)-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetrazanonacyclo[15.12.2.12,9.03,7.010,31.011,16.018,22.023,30.024,29]dotriaconta-11,13,15,17,22,24,26,28,30-nonaene-5,19-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8182	81.82%
Caco-2	-	0.7024	70.24%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6628	66.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9584	95.84%
P-glycoprotein inhibitior	+	0.8657	86.57%
P-glycoprotein substrate	+	0.8487	84.87%
CYP3A4 substrate	+	0.7038	70.38%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.8780	87.80%
CYP2C9 inhibition	-	0.6300	63.00%
CYP2C19 inhibition	+	0.5111	51.11%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	-	0.6606	66.06%
CYP2C8 inhibition	+	0.5347	53.47%
CYP inhibitory promiscuity	-	0.6414	64.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6118	61.18%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9769	97.69%
Skin irritation	-	0.8018	80.18%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	+	0.6558	65.58%
Human Ether-a-go-go-Related Gene inhibition	+	0.7387	73.87%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6793	67.93%
skin sensitisation	-	0.8858	88.58%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6432	64.32%
Acute Oral Toxicity (c)	III	0.5945	59.45%
Estrogen receptor binding	+	0.8121	81.21%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	+	0.6021	60.21%
Glucocorticoid receptor binding	+	0.8391	83.91%
Aromatase binding	+	0.6810	68.10%
PPAR gamma	+	0.7322	73.22%
Honey bee toxicity	-	0.7613	76.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7643	76.43%

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	99.37%	81.14%
CHEMBL3384	Q16512	Protein kinase N1	98.68%	80.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.03%	83.10%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.62%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.43%	95.56%
CHEMBL2801	Q13557	CaM kinase II delta	97.18%	84.49%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	97.00%	94.29%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.43%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.33%	89.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.24%	88.81%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	95.90%	80.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.47%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	94.21%	80.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	93.42%	96.64%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.27%	85.30%
CHEMBL255	P29275	Adenosine A2b receptor	93.02%	98.59%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	92.67%	91.83%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.55%	90.08%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.78%	91.79%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	91.68%	91.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	91.05%	83.65%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	90.92%	89.23%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	90.40%	87.16%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.39%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.30%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	89.59%	90.95%
CHEMBL3820	P35557	Hexokinase type IV	89.55%	91.96%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.28%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	89.27%	88.00%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	89.17%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.08%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.92%	95.83%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	88.47%	90.48%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	88.39%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.97%	94.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	87.70%	81.58%
CHEMBL1936	P10721	Stem cell growth factor receptor	87.13%	84.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.98%	92.67%
CHEMBL1937	Q92769	Histone deacetylase 2	85.71%	94.75%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.07%	94.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.42%	89.32%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.38%	88.56%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	82.96%	82.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.21%	94.66%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.00%	100.00%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	81.99%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.80%	93.00%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.52%	95.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.44%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11583784
• LOTUS: LTS0056416
• wikiData: Q105270569