N-(4-ethoxybenzyl)-2-(1-(phenylsulfonyl)-1H-indol-4-yloxy)ethanamine

ID: ALA4879036

PubChem CID: 164625863

Max Phase: Preclinical

Molecular Formula: C25H26N2O4S

Molecular Weight: 450.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H26N2O4S/c1-2-30-21-13-11-20(12-14-21)19-26-16-18-31-25-10-6-9-24-23(25)15-17-27(24)32(28,29)22-7-4-3-5-8-22/h3-15,17,26H,2,16,18-19H2,1H3

Standard InChI Key:  LBOPVBNPFMAZKR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.7990   -4.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0933   -4.2882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0923   -5.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7658   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7647   -2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4709   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6432   -3.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4536   -3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3011   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0104   -1.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7165   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4258   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4260   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1344   -2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8358   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1268   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5513   -2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5555   -3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2653   -4.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0
  2 13  1  0
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  6 19  1  0
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 27 28  1  0
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 27 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879036

   ---

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: 450.56

Molecular Weight (Monoisotopic): 450.1613

AlogP: 4.45

#Rotatable Bonds: 10

Polar Surface Area: 69.56

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 4.40

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.23

References

1. Wichur T, Godyń J, Góral I, Latacz G, Bucki A, Siwek A, Głuch-Lutwin M, Mordyl B, Śniecikowska J, Walczak M, Knez D, Jukič M, Sałat K, Gobec S, Kołaczkowski M, Malawska B, Brazzolotto X, Więckowska A..  (2021)  Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT₆R antagonists with β-amyloid anti-aggregation properties.,  225  [PMID:34530376] [10.1016/j.ejmech.2021.113792]

Source

Source(1):

• Scientific Literature