N-(3-methylbenzyl)-2-(1-(phenylsulfonyl)indolin-4-yloxy)ethanamine

ID: ALA4872078

PubChem CID: 164624322

Max Phase: Preclinical

Molecular Formula: C24H26N2O3S

Molecular Weight: 422.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CNCCOc2cccc3c2CCN3S(=O)(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C24H26N2O3S/c1-19-7-5-8-20(17-19)18-25-14-16-29-24-12-6-11-23-22(24)13-15-26(23)30(27,28)21-9-3-2-4-10-21/h2-12,17,25H,13-16,18H2,1H3

Standard InChI Key:  IIRVWIJOWBVCJG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.2523  -10.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9684  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6814  -10.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3975  -10.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104  -10.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9959  -12.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8133  -12.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513  -12.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1552  -13.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4427  -13.5050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417  -14.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0264  -12.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834  -13.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0886  -13.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8267  -11.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5419  -12.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2558  -11.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501  -10.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5342  -10.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9616  -10.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
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 22 23  1  0
 23 24  2  0
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 10 25  2  0
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 27 28  1  0
 28 29  2  0
 29 10  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872078

   ---

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: 422.55

Molecular Weight (Monoisotopic): 422.1664

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 58.64

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 4.44

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.38

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