7-Oxostaurosporine

Details

• Internal ID: 80184036-cfae-4bd2-af6f-d309a62d401a
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16,18-dione
• SMILES (Canonical): CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)NC)OC
• SMILES (Isomeric): C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)NC)OC
• InChI: InChI=1S/C28H24N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,29H,12H2,1-3H3,(H,30,33,34)/t15-,18-,25-,28+/m1/s1
• InChI Key: POTTVLREWUNNRO-UGZRAAABSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄N₄O₄
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.17975526 g/mol
• Topological Polar Surface Area (TPSA): 86.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 7-Oxo Staurosporine
• 141196-69-2
• Oxostaurosporine, 7-
• CHEMBL4763675
• 125035-83-8
• (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16,18-dione
• 1nvq
• SCHEMBL14822789
• BDBM50547703
• AKOS040754621
• PD076142
• J-007469

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8673	86.73%
Caco-2	-	0.6242	62.42%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Nucleus	0.5057	50.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7859	78.59%
BSEP inhibitior	+	0.9582	95.82%
P-glycoprotein inhibitior	+	0.7595	75.95%
P-glycoprotein substrate	+	0.7649	76.49%
CYP3A4 substrate	+	0.7009	70.09%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.6705	67.05%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.8209	82.09%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	+	0.7020	70.20%
CYP inhibitory promiscuity	-	0.6295	62.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5496	54.96%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9769	97.69%
Skin irritation	-	0.8052	80.52%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8187	81.87%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6572	65.72%
skin sensitisation	-	0.8984	89.84%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7135	71.35%
Acute Oral Toxicity (c)	III	0.6009	60.09%
Estrogen receptor binding	+	0.8150	81.50%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.5894	58.94%
Glucocorticoid receptor binding	+	0.8490	84.90%
Aromatase binding	+	0.6738	67.38%
PPAR gamma	+	0.8089	80.89%
Honey bee toxicity	-	0.6661	66.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4590	45.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL3384	Q16512	Protein kinase N1	97.88%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.47%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	97.10%	81.14%
CHEMBL3045	P05771	Protein kinase C beta	96.86%	97.63%
CHEMBL299	P17252	Protein kinase C alpha	95.76%	98.03%
CHEMBL2801	Q13557	CaM kinase II delta	95.68%	84.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	95.15%	80.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.96%	83.10%
CHEMBL2996	Q05655	Protein kinase C delta	94.85%	97.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	94.61%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.25%	95.89%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	94.19%	88.81%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	93.78%	90.48%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	93.56%	82.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.21%	92.88%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.16%	93.03%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	93.06%	89.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.88%	95.83%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.39%	93.99%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	92.31%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.27%	94.00%
CHEMBL3820	P35557	Hexokinase type IV	91.98%	91.96%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	91.33%	97.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.19%	91.07%
CHEMBL1936	P10721	Stem cell growth factor receptor	90.64%	84.17%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	90.48%	94.29%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	90.44%	91.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.27%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.17%	97.14%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	89.98%	96.64%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	89.56%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	89.07%	80.00%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	88.95%	88.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	88.82%	88.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.49%	82.86%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.81%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.31%	95.36%
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	87.20%	96.66%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.97%	91.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.76%	91.03%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.06%	81.29%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	86.02%	95.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.43%	90.95%
CHEMBL222	P23975	Norepinephrine transporter	85.07%	96.06%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.54%	87.16%
CHEMBL240	Q12809	HERG	84.49%	89.76%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.40%	92.67%
CHEMBL255	P29275	Adenosine A2b receptor	84.17%	98.59%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	83.53%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.85%	98.99%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.24%	95.52%
CHEMBL4937	P49674	Casein kinase I epsilon	80.36%	92.71%
CHEMBL4208	P20618	Proteasome component C5	80.36%	90.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	80.35%	91.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10906957
• LOTUS: LTS0164766
• wikiData: Q104399025