Psychopentamine

Details

• Internal ID: 8abc91a8-e52f-41b7-b68e-ff88fb4993a7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: N-methyl-2-[1-[3-methyl-8b-[3-methyl-8b-[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]ethanamine
• InChI: InChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3
• InChI Key: UYRNOVZHBHKIID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₆₂N₁₀
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.51589202 g/mol
• Topological Polar Surface Area (TPSA): 78.00 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 7.49
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• N-methyl-2-[1-[3-methyl-8b-[3-methyl-8b-[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]ethanamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.8402	84.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.5961	59.61%
OATP2B1 inhibitior	-	0.5756	57.56%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9963	99.63%
P-glycoprotein inhibitior	+	0.7883	78.83%
P-glycoprotein substrate	+	0.8806	88.06%
CYP3A4 substrate	+	0.7400	74.00%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	+	0.4434	44.34%
CYP3A4 inhibition	-	0.7792	77.92%
CYP2C9 inhibition	-	0.8343	83.43%
CYP2C19 inhibition	-	0.7008	70.08%
CYP2D6 inhibition	-	0.7979	79.79%
CYP1A2 inhibition	-	0.6474	64.74%
CYP2C8 inhibition	+	0.6139	61.39%
CYP inhibitory promiscuity	-	0.5293	52.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6687	66.87%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.7711	77.11%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7869	78.69%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5469	54.69%
skin sensitisation	-	0.8680	86.80%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8834	88.34%
Acute Oral Toxicity (c)	III	0.6363	63.63%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	+	0.7830	78.30%
Thyroid receptor binding	+	0.6516	65.16%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	+	0.6133	61.33%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.7706	77.06%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9328	93.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1914	P06276	Butyrylcholinesterase	99.94%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL222	P23975	Norepinephrine transporter	99.30%	96.06%
CHEMBL220	P22303	Acetylcholinesterase	99.27%	94.45%
CHEMBL240	Q12809	HERG	98.58%	89.76%
CHEMBL228	P31645	Serotonin transporter	98.34%	95.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.16%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	97.39%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	95.03%	89.92%
CHEMBL238	Q01959	Dopamine transporter	94.18%	95.88%
CHEMBL5805	Q9NR97	Toll-like receptor 8	93.90%	96.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.76%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	93.36%	89.63%
CHEMBL233	P35372	Mu opioid receptor	93.09%	97.93%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	92.21%	96.39%
CHEMBL255	P29275	Adenosine A2b receptor	91.98%	98.59%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.79%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.68%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.59%	91.11%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	88.10%	81.29%
CHEMBL2535	P11166	Glucose transporter	87.70%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	87.18%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.95%	94.62%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.85%	85.83%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.83%	95.17%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.68%	90.95%
CHEMBL5028	O14672	ADAM10	85.38%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.15%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL3384	Q16512	Protein kinase N1	84.10%	80.71%
CHEMBL1936	P10721	Stem cell growth factor receptor	82.61%	84.17%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.44%	95.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.04%	93.99%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.22%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12147975
• LOTUS: LTS0151667
• wikiData: Q105281878