(2S,3S,4S,6R)-3,11-dihydroxy-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(13),9,11,14,19,21,23,25,27-nonaen-16-one

Details

• Internal ID: c88a295f-b18e-465a-bd06-4dde0de0fa0d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3S,4S,6R)-3,11-dihydroxy-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(13),9,11,14,19,21,23,25,27-nonaen-16-one
• InChI: InChI=1S/C27H24N4O4/c1-27-25(33)16(28-2)10-19(35-27)30-17-8-7-12(32)9-14(17)21-22-15(11-29-26(22)34)20-13-5-3-4-6-18(13)31(27)24(20)23(21)30/h3-9,16,19,25,28,32-33H,10-11H2,1-2H3,(H,29,34)/t16-,19+,25-,27-/m0/s1
• InChI Key: UPPUMEGQYZFQMH-QSDIEOHGSA-N
• Popularity: 2 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): 101.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6109	61.09%
Caco-2	-	0.8054	80.54%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.4560	45.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8366	83.66%
P-glycoprotein inhibitior	+	0.5714	57.14%
P-glycoprotein substrate	+	0.9041	90.41%
CYP3A4 substrate	+	0.7024	70.24%
CYP2C9 substrate	-	0.8015	80.15%
CYP2D6 substrate	-	0.7461	74.61%
CYP3A4 inhibition	-	0.8541	85.41%
CYP2C9 inhibition	-	0.7863	78.63%
CYP2C19 inhibition	-	0.8106	81.06%
CYP2D6 inhibition	-	0.8434	84.34%
CYP1A2 inhibition	-	0.7727	77.27%
CYP2C8 inhibition	+	0.7913	79.13%
CYP inhibitory promiscuity	-	0.7948	79.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4339	43.39%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6594	65.94%
skin sensitisation	-	0.8641	86.41%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4812	48.12%
Acute Oral Toxicity (c)	III	0.5722	57.22%
Estrogen receptor binding	+	0.6969	69.69%
Androgen receptor binding	+	0.6977	69.77%
Thyroid receptor binding	+	0.6296	62.96%
Glucocorticoid receptor binding	+	0.8332	83.32%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	+	0.7796	77.96%
Honey bee toxicity	-	0.7205	72.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5675	56.75%

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	99.58%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	99.46%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.12%	85.14%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	98.73%	97.03%
CHEMBL3384	Q16512	Protein kinase N1	98.47%	80.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.29%	83.10%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	98.26%	81.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.09%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	97.89%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	97.73%	80.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.24%	95.56%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	96.88%	91.83%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	96.61%	89.23%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	96.35%	80.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	96.32%	88.81%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL2801	Q13557	CaM kinase II delta	95.93%	84.49%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	95.77%	96.64%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	95.12%	94.29%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	94.80%	87.16%
CHEMBL3038469	P24941	CDK2/Cyclin A	94.65%	91.38%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	94.14%	90.48%
CHEMBL1936	P10721	Stem cell growth factor receptor	94.12%	84.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.00%	95.64%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.09%	91.07%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	93.02%	95.42%
CHEMBL299	P17252	Protein kinase C alpha	92.40%	98.03%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	92.25%	95.70%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	91.96%	88.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.72%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.66%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.57%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.37%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	90.93%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.17%	93.99%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	89.74%	83.65%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.42%	96.39%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.11%	98.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.92%	99.23%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	88.64%	82.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.48%	92.67%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	88.28%	88.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.99%	96.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	87.82%	81.58%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	87.21%	91.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	87.07%	96.47%
CHEMBL2147	P11309	Serine/threonine-protein kinase PIM1	85.89%	97.95%
CHEMBL3820	P35557	Hexokinase type IV	85.10%	91.96%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.69%	90.95%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	84.56%	97.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.30%	93.10%
CHEMBL255	P29275	Adenosine A2b receptor	83.90%	98.59%
CHEMBL3438	Q05513	Protein kinase C zeta	83.81%	88.48%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	83.75%	98.19%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.39%	82.86%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.21%	95.52%
CHEMBL2973	O75116	Rho-associated protein kinase 2	82.86%	96.73%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.84%	89.32%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.38%	83.14%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.06%	95.53%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	80.54%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100975860
• LOTUS: LTS0172479
• wikiData: Q105276934