2-[1-[(3aS,8bR)-3-methyl-8b-[3-[2-(methylamino)ethyl]indol-1-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine

Details

• Internal ID: 38b371ac-39c4-4366-b4cc-1bb9109e8b36
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: 2-[1-[(3aS,8bR)-3-methyl-8b-[3-[2-(methylamino)ethyl]indol-1-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine
• InChI: InChI=1S/C33H38N6/c1-34-18-15-23-21-38(28-12-6-4-9-25(23)28)30-14-8-11-27-31(30)36-32-33(27,17-20-37(32)3)39-22-24(16-19-35-2)26-10-5-7-13-29(26)39/h4-14,21-22,32,34-36H,15-20H2,1-3H3/t32-,33+/m0/s1
• InChI Key: MCOLFDIAHITOQJ-JHOUSYSJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈N₆
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31579524 g/mol
• Topological Polar Surface Area (TPSA): 49.20 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.7382	73.82%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Nucleus	0.6124	61.24%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5221	52.21%
BSEP inhibitior	+	0.9858	98.58%
P-glycoprotein inhibitior	+	0.9521	95.21%
P-glycoprotein substrate	+	0.8734	87.34%
CYP3A4 substrate	+	0.7120	71.20%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	+	0.4847	48.47%
CYP3A4 inhibition	+	0.6649	66.49%
CYP2C9 inhibition	-	0.7637	76.37%
CYP2C19 inhibition	-	0.6404	64.04%
CYP2D6 inhibition	-	0.6984	69.84%
CYP1A2 inhibition	-	0.5175	51.75%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	+	0.6510	65.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6339	63.39%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9761	97.61%
Skin irritation	-	0.7587	75.87%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8959	89.59%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9169	91.69%
Acute Oral Toxicity (c)	III	0.6033	60.33%
Estrogen receptor binding	+	0.7934	79.34%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	+	0.7397	73.97%
Glucocorticoid receptor binding	+	0.7806	78.06%
Aromatase binding	+	0.6234	62.34%
PPAR gamma	+	0.7556	75.56%
Honey bee toxicity	-	0.8161	81.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7803	78.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.83%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.23%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.87%	95.00%
CHEMBL222	P23975	Norepinephrine transporter	98.70%	96.06%
CHEMBL228	P31645	Serotonin transporter	98.07%	95.51%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.85%	95.17%
CHEMBL220	P22303	Acetylcholinesterase	95.83%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.61%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.36%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	95.06%	94.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	94.06%	96.25%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	92.80%	98.59%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.63%	90.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	91.61%	96.39%
CHEMBL202	P00374	Dihydrofolate reductase	91.58%	89.92%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.15%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.13%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.91%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.66%	85.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.20%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	87.98%	89.63%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.32%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.90%	85.83%
CHEMBL299	P17252	Protein kinase C alpha	84.72%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.22%	90.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.05%	95.83%
CHEMBL5028	O14672	ADAM10	83.98%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL1936	P10721	Stem cell growth factor receptor	82.42%	84.17%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	81.99%	87.50%
CHEMBL4208	P20618	Proteasome component C5	81.91%	90.00%
CHEMBL238	Q01959	Dopamine transporter	81.73%	95.88%
CHEMBL217	P14416	Dopamine D2 receptor	81.71%	95.62%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.53%	90.95%
CHEMBL4072	P07858	Cathepsin B	81.49%	93.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.33%	88.56%
CHEMBL3384	Q16512	Protein kinase N1	81.15%	80.71%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.05%	81.29%
CHEMBL2535	P11166	Glucose transporter	80.49%	98.75%
CHEMBL2801	Q13557	CaM kinase II delta	80.23%	84.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12147974
• LOTUS: LTS0099512
• wikiData: Q105125116