ID: ALA5196479

Max Phase: Preclinical

Molecular Formula: C19H20FN3O2S

Molecular Weight: 373.45

Representations

Canonical SMILES:  Cc1cn(S(=O)(=O)c2cccc(F)c2)c2cccc(N3CCNCC3)c12

Standard InChI:  InChI=1S/C19H20FN3O2S/c1-14-13-23(26(24,25)16-5-2-4-15(20)12-16)18-7-3-6-17(19(14)18)22-10-8-21-9-11-22/h2-7,12-13,21H,8-11H2,1H3

Standard InChI Key:  WNVUJIGLZPUJGJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.45

Molecular Weight (Monoisotopic): 373.1260

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 54.34

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.84

CX LogP: 3.23

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.41

References

1. Yi C, Chen K, Liang H, Wang Z, Wang T, Li K, Yu J, Sun J, Jin C..  (2022)  Novel difluoromethylated 1-(phenylsulfonyl)-4-(piperazin-1-yl)-1H-indole derivatives as potent 5-HT₆ receptor antagonist with AMDE-improving properties: Design, synthesis, and biological evaluation.,  71  [PMID:35926324] [10.1016/j.bmc.2022.116950]

Source

Source(1):

• Scientific Literature