4-Amino-25-hydroxy-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(26),22,24,27-nonaen-16-one

Details

• Internal ID: 888e72ac-89d9-44c1-a5d0-1d64c8d55a3a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 4-amino-25-hydroxy-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(26),22,24,27-nonaen-16-one
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC
• SMILES (Isomeric): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC
• InChI: InChI=1S/C27H24N4O4/c1-27-25(34-2)15(28)10-18(35-27)30-16-8-4-3-6-12(16)20-21-14(11-29-26(21)33)19-13-7-5-9-17(32)22(13)31(27)24(19)23(20)30/h3-9,15,18,25,32H,10-11,28H2,1-2H3,(H,29,33)
• InChI Key: SDSXZOZOLQSMFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₄N₄O₄
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.17975526 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6482	64.82%
Caco-2	-	0.7175	71.75%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4160	41.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8530	85.30%
P-glycoprotein inhibitior	+	0.7133	71.33%
P-glycoprotein substrate	+	0.8677	86.77%
CYP3A4 substrate	+	0.7065	70.65%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	-	0.7032	70.32%
CYP2C9 inhibition	-	0.6899	68.99%
CYP2C19 inhibition	-	0.7333	73.33%
CYP2D6 inhibition	-	0.8582	85.82%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	+	0.7917	79.17%
CYP inhibitory promiscuity	-	0.5097	50.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5607	56.07%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9685	96.85%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5780	57.80%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5191	51.91%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	+	0.7627	76.27%
Androgen receptor binding	+	0.6644	66.44%
Thyroid receptor binding	+	0.5287	52.87%
Glucocorticoid receptor binding	+	0.8042	80.42%
Aromatase binding	+	0.6807	68.07%
PPAR gamma	+	0.7942	79.42%
Honey bee toxicity	-	0.7055	70.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.8095	80.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	98.66%	81.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.23%	83.10%
CHEMBL3384	Q16512	Protein kinase N1	98.22%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.09%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.04%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.62%	80.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.52%	93.99%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	97.49%	88.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.24%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.12%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3820	P35557	Hexokinase type IV	94.94%	91.96%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	94.54%	88.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	94.44%	83.65%
CHEMBL2801	Q13557	CaM kinase II delta	94.40%	84.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	94.35%	96.00%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	94.25%	96.64%
CHEMBL299	P17252	Protein kinase C alpha	94.17%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.15%	95.89%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	94.14%	94.29%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	93.60%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.26%	99.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	93.25%	89.23%
CHEMBL301	P24941	Cyclin-dependent kinase 2	93.15%	91.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.00%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.55%	94.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	92.50%	82.86%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.20%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	91.25%	90.48%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	90.77%	80.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.74%	94.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.75%	95.64%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.61%	92.88%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.34%	95.83%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.27%	91.03%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	87.87%	91.83%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	87.59%	82.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.20%	90.08%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.20%	87.16%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.09%	97.14%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	87.02%	91.00%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	86.85%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.35%	85.30%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.42%	91.07%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	85.20%	89.32%
CHEMBL2996	Q05655	Protein kinase C delta	85.18%	97.79%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.98%	91.38%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	84.12%	97.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.47%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.82%	98.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.89%	90.17%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	81.85%	97.15%
CHEMBL1936	P10721	Stem cell growth factor receptor	81.59%	84.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.61%	95.50%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.24%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1692
• LOTUS: LTS0026283
• wikiData: Q105250814