4-((2-(1-(naphthalen-1-ylsulfonyl)-1H-indol-4-yloxy)ethylamino)methyl)phenyl acetate

ID: ALA4874372

PubChem CID: 164626757

Max Phase: Preclinical

Molecular Formula: C29H26N2O5S

Molecular Weight: 514.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C29H26N2O5S/c1-21(32)36-24-14-12-22(13-15-24)20-30-17-19-35-28-10-5-9-27-26(28)16-18-31(27)37(33,34)29-11-4-7-23-6-2-3-8-25(23)29/h2-16,18,30H,17,19-20H2,1H3

Standard InChI Key:  VOGBRQUNKLLWPV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874372

   ---

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: 514.60

Molecular Weight (Monoisotopic): 514.1562

AlogP: 5.13

#Rotatable Bonds: 9

Polar Surface Area: 86.63

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 4.80

CX LogD: 3.43

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -0.79

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