N1-benzyl-N2-(2-(1-(phenylsulfonyl)-1H-indol-4-yloxy)ethyl)ethane-1,2-diamine

ID: ALA4878361

PubChem CID: 164626889

Max Phase: Preclinical

Molecular Formula: C25H27N3O3S

Molecular Weight: 449.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3)cccc21

Standard InChI:  InChI=1S/C25H27N3O3S/c29-32(30,22-10-5-2-6-11-22)28-18-14-23-24(28)12-7-13-25(23)31-19-17-26-15-16-27-20-21-8-3-1-4-9-21/h1-14,18,26-27H,15-17,19-20H2

Standard InChI Key:  KTSMSTZRQCMLRV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4878361

   ---

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: 449.58

Molecular Weight (Monoisotopic): 449.1773

AlogP: 3.64

#Rotatable Bonds: 11

Polar Surface Area: 72.36

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 3.84

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.02

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