N1-(2-(1-(phenylsulfonyl)-1H-indol-4-yloxy)ethyl)-N6-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine

ID: ALA4877482

PubChem CID: 164627753

Max Phase: Preclinical

Molecular Formula: C35H40N4O3S

Molecular Weight: 596.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21

Standard InChI:  InChI=1S/C35H40N4O3S/c40-43(41,27-13-4-3-5-14-27)39-25-21-30-33(39)19-12-20-34(30)42-26-24-36-22-10-1-2-11-23-37-35-28-15-6-8-17-31(28)38-32-18-9-7-16-29(32)35/h3-6,8,12-15,17,19-21,25,36H,1-2,7,9-11,16,18,22-24,26H2,(H,37,38)

Standard InChI Key:  LVNXXZKRROEUAK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877482

   ---

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: 596.80

Molecular Weight (Monoisotopic): 596.2821

AlogP: 6.95

#Rotatable Bonds: 14

Polar Surface Area: 85.25

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 6.70

CX LogD: 3.10

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -0.93

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