N-benzyl-2-(1-(naphthalen-1-ylsulfonyl)-1H-indol-4-yloxy)ethanamine

ID: ALA4872486

PubChem CID: 164623922

Max Phase: Preclinical

Molecular Formula: C27H24N2O3S

Molecular Weight: 456.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21

Standard InChI:  InChI=1S/C27H24N2O3S/c30-33(31,27-15-6-11-22-10-4-5-12-23(22)27)29-18-16-24-25(29)13-7-14-26(24)32-19-17-28-20-21-8-2-1-3-9-21/h1-16,18,28H,17,19-20H2

Standard InChI Key:  KDUPOZXXJNAMJQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872486

   ---

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: 456.57

Molecular Weight (Monoisotopic): 456.1508

AlogP: 5.20

#Rotatable Bonds: 8

Polar Surface Area: 60.33

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.92

CX LogP: 5.19

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.97

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