N1-benzyl-N5-(2-(1-(phenylsulfonyl)-1H-indol-4-yloxy)ethyl)pentane-1,5-diamine

ID: ALA4871964

PubChem CID: 164622997

Max Phase: Preclinical

Molecular Formula: C28H33N3O3S

Molecular Weight: 491.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNCc3ccccc3)cccc21

Standard InChI:  InChI=1S/C28H33N3O3S/c32-35(33,25-13-6-2-7-14-25)31-21-17-26-27(31)15-10-16-28(26)34-22-20-29-18-8-3-9-19-30-23-24-11-4-1-5-12-24/h1-2,4-7,10-17,21,29-30H,3,8-9,18-20,22-23H2

Standard InChI Key:  QDELMTYTNUZKMD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871964

   ---

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: 491.66

Molecular Weight (Monoisotopic): 491.2243

AlogP: 4.81

#Rotatable Bonds: 14

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: 9.98

CX LogP: 4.86

CX LogD: 0.39

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.91

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