Indocarbazostatin C

Details

• Internal ID: bab39347-7dfd-45a8-a79e-db5b1c5149e2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: methyl (15S,16S,18R)-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
• InChI: InChI=1S/C27H19N3O7/c1-26-27(35,25(34)36-2)10-16(37-26)29-14-6-4-3-5-12(14)17-19-20(24(33)28-23(19)32)18-13-9-11(31)7-8-15(13)30(26)22(18)21(17)29/h3-9,16,31,35H,10H2,1-2H3,(H,28,32,33)/t16-,26+,27-/m1/s1
• InChI Key: RTJFTGZTCMXTOW-NDHZUNLQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₁₉N₃O₇
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.12229995 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• Methyl (15S,16S,18R)-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9089	90.89%
Caco-2	-	0.8199	81.99%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4415	44.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8547	85.47%
P-glycoprotein inhibitior	+	0.5966	59.66%
P-glycoprotein substrate	+	0.7423	74.23%
CYP3A4 substrate	+	0.6987	69.87%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.7952	79.52%
CYP2C9 inhibition	-	0.7933	79.33%
CYP2C19 inhibition	-	0.8217	82.17%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.7610	76.10%
CYP2C8 inhibition	+	0.7564	75.64%
CYP inhibitory promiscuity	-	0.7026	70.26%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5385	53.85%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9405	94.05%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5748	57.48%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6829	68.29%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7351	73.51%
Acute Oral Toxicity (c)	III	0.5950	59.50%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.7930	79.30%
Thyroid receptor binding	+	0.5470	54.70%
Glucocorticoid receptor binding	+	0.8035	80.35%
Aromatase binding	+	0.6574	65.74%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.7737	77.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7683	76.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.83%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL3384	Q16512	Protein kinase N1	96.14%	80.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	93.79%	81.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.64%	80.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.43%	91.79%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	92.06%	80.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.84%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.64%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.23%	83.10%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.81%	85.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.68%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	88.63%	98.03%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.78%	92.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.64%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.86%	97.14%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.32%	87.16%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.19%	95.89%
CHEMBL2801	Q13557	CaM kinase II delta	86.02%	84.49%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.81%	93.03%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.59%	91.23%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.58%	88.81%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL2535	P11166	Glucose transporter	82.08%	98.75%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	82.07%	90.48%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	81.94%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.29%	98.11%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	81.10%	96.64%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.46%	88.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.06%	84.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11317971
• LOTUS: LTS0104158
• wikiData: Q105245179