CID 9869144

Details

• Internal ID: 454ac3d8-a2c8-4dbd-8efa-f5a6abaf3b25
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,4Z,6R)-4-hydroxyimino-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-8,10,12,14,19,21,23,25,27-nonaen-16-one
• InChI: InChI=1S/C27H22N4O4/c1-27-25(34-2)16(29-33)11-19(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,19,25,33H,11-12H2,1-2H3,(H,28,32)/b29-16-/t19-,25-,27+/m1/s1
• InChI Key: XZPCNXORIOQSOG-XYSMSKOCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂N₄O₄
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16410520 g/mol
• Topological Polar Surface Area (TPSA): 90.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (2S,3R,4Z,6R)-4-Hydroxyimino-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-8,10,12,14,19,21,23,25,27-nonaen-16-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5485	54.85%
Caco-2	-	0.6890	68.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3208	32.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8772	87.72%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	+	0.9427	94.27%
P-glycoprotein inhibitior	+	0.7690	76.90%
P-glycoprotein substrate	+	0.7842	78.42%
CYP3A4 substrate	+	0.6824	68.24%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	+	0.5606	56.06%
CYP2C9 inhibition	-	0.7152	71.52%
CYP2C19 inhibition	-	0.6780	67.80%
CYP2D6 inhibition	-	0.8555	85.55%
CYP1A2 inhibition	-	0.7157	71.57%
CYP2C8 inhibition	+	0.7359	73.59%
CYP inhibitory promiscuity	-	0.6009	60.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5741	57.41%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9705	97.05%
Skin irritation	-	0.7746	77.46%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	+	0.6146	61.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.3949	39.49%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6072	60.72%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4937	49.37%
Acute Oral Toxicity (c)	III	0.5633	56.33%
Estrogen receptor binding	+	0.7909	79.09%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	+	0.5905	59.05%
Glucocorticoid receptor binding	+	0.8032	80.32%
Aromatase binding	+	0.7559	75.59%
PPAR gamma	+	0.7699	76.99%
Honey bee toxicity	-	0.6931	69.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.6070	60.70%

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	99.32%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	98.73%	81.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.23%	83.10%
CHEMBL3384	Q16512	Protein kinase N1	97.82%	80.71%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	96.80%	80.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.79%	87.16%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.75%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.70%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.57%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.23%	94.45%
CHEMBL2801	Q13557	CaM kinase II delta	95.18%	84.49%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	94.77%	91.83%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	94.36%	88.81%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	94.23%	90.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.88%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.75%	93.03%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	93.64%	89.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	93.59%	85.11%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	93.58%	88.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	93.54%	83.65%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.33%	80.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.25%	91.79%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	92.72%	94.29%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.69%	96.47%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.45%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.36%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.67%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.92%	99.23%
CHEMBL3820	P35557	Hexokinase type IV	90.89%	91.96%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.78%	95.83%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	90.49%	96.64%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.33%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.39%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	88.20%	98.59%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.16%	95.64%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	86.91%	82.50%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	85.92%	91.00%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	85.90%	96.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	85.83%	81.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.67%	92.88%
CHEMBL2535	P11166	Glucose transporter	84.94%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.77%	97.09%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	84.40%	95.42%
CHEMBL2527	O96017	Serine/threonine-protein kinase Chk2	84.36%	97.50%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.84%	90.08%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.83%	92.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.19%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.18%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.62%	94.08%
CHEMBL2637	P53779	c-Jun N-terminal kinase 3	81.59%	92.75%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.60%	84.17%
CHEMBL1951	P21397	Monoamine oxidase A	80.12%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9869144
• LOTUS: LTS0222724
• wikiData: Q105345090