S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate

Details

• Internal ID: 8790f04c-803d-4397-8ad1-a5c8ded697aa
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate
• SMILES (Canonical): CC(=O)SC1=CC2=C3CCN(C3=C(C(=C2N1)OC)O)C(=O)C4=CC5=C(N4)C(=O)C=C6C57CC7CN6C(=O)C8=CC9=CC(=C(C=C9N8)O)OC
• SMILES (Isomeric): CC(=O)SC1=CC2=C3CCN(C3=C(C(=C2N1)OC)O)C(=O)C4=CC5=C(N4)C(=O)C=C6C57CC7CN6C(=O)C8=CC9=CC(=C(C=C9N8)O)OC
• InChI: InChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3
• InChI Key: CJTUMLYXLYEBOO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₂₉N₅O₈S
• Molecular Weight: 679.70 g/mol
• Exact Mass: 679.17368407 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6476	64.76%
Caco-2	-	0.8430	84.30%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7469	74.69%
OATP2B1 inhibitior	-	0.5648	56.48%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9443	94.43%
P-glycoprotein inhibitior	+	0.8304	83.04%
P-glycoprotein substrate	+	0.7711	77.11%
CYP3A4 substrate	+	0.7300	73.00%
CYP2C9 substrate	-	0.6052	60.52%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	+	0.6136	61.36%
CYP2C9 inhibition	-	0.5247	52.47%
CYP2C19 inhibition	-	0.5699	56.99%
CYP2D6 inhibition	-	0.8415	84.15%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	+	0.7689	76.89%
CYP inhibitory promiscuity	+	0.7661	76.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5277	52.77%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.7572	75.72%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5171	51.71%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5670	56.70%
skin sensitisation	-	0.8443	84.43%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7938	79.38%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	+	0.7076	70.76%
Thyroid receptor binding	+	0.6310	63.10%
Glucocorticoid receptor binding	+	0.6987	69.87%
Aromatase binding	+	0.6469	64.69%
PPAR gamma	+	0.7347	73.47%
Honey bee toxicity	-	0.7653	76.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9689	96.89%

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	99.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.51%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.33%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.29%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	93.00%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	92.35%	91.19%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.93%	93.40%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.53%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.42%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.41%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.70%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.30%	89.05%
CHEMBL204	P00734	Thrombin	89.56%	96.01%
CHEMBL1914	P06276	Butyrylcholinesterase	89.11%	95.00%
CHEMBL2535	P11166	Glucose transporter	88.97%	98.75%
CHEMBL4302	P08183	P-glycoprotein 1	88.91%	92.98%
CHEMBL217	P14416	Dopamine D2 receptor	88.43%	95.62%
CHEMBL5747	Q92793	CREB-binding protein	87.67%	95.12%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.60%	93.99%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.37%	96.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.06%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.82%	96.00%
CHEMBL3820	P35557	Hexokinase type IV	83.55%	91.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.15%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	83.10%	91.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.01%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.52%	93.04%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.89%	92.68%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.81%	98.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.80%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.50%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	80.39%	98.59%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.29%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.23%	94.78%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10078271
• LOTUS: LTS0274458
• wikiData: Q75062502