N1-(2-(1-(phenylsulfonyl)-1H-indol-4-yloxy)ethyl)-N4-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine

ID: ALA4874513

PubChem CID: 164629021

Max Phase: Preclinical

Molecular Formula: C33H36N4O3S

Molecular Weight: 568.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21

Standard InChI:  InChI=1S/C33H36N4O3S/c38-41(39,25-11-2-1-3-12-25)37-23-19-28-31(37)17-10-18-32(28)40-24-22-34-20-8-9-21-35-33-26-13-4-6-15-29(26)36-30-16-7-5-14-27(30)33/h1-4,6,10-13,15,17-19,23,34H,5,7-9,14,16,20-22,24H2,(H,35,36)

Standard InChI Key:  RGVNNAMFFGOWSE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874513

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 568.74

Molecular Weight (Monoisotopic): 568.2508

AlogP: 6.17

#Rotatable Bonds: 12

Polar Surface Area: 85.25

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: 5.81

CX LogD: 2.21

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.00

References

1. Wichur T, Pasieka A, Godyń J, Panek D, Góral I, Latacz G, Honkisz-Orzechowska E, Bucki A, Siwek A, Głuch-Lutwin M, Knez D, Brazzolotto X, Gobec S, Kołaczkowski M, Sabate R, Malawska B, Więckowska A..  (2021)  Discovery of 1-(phenylsulfonyl)-1H-indole-based multifunctional ligands targeting cholinesterases and 5-HT₆ receptor with anti-aggregation properties against amyloid-beta and tau.,  225  [PMID:34461507] [10.1016/j.ejmech.2021.113783]

Source

Source(1):

• Scientific Literature