ID: ALA5207494

Max Phase: Preclinical

Molecular Formula: C19H18ClF2N3O2S

Molecular Weight: 425.89

Representations

Canonical SMILES:  O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21

Standard InChI:  InChI=1S/C19H18ClF2N3O2S/c20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2

Standard InChI Key:  VHFQTNPQFWVGAZ-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: 425.89

Molecular Weight (Monoisotopic): 425.0776

AlogP: 3.88

#Rotatable Bonds: 4

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: 8.87

CX LogP: 3.57

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.61

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