ID: ALA4745686

Max Phase: Preclinical

Molecular Formula: C21H19ClN4O3S

Molecular Weight: 442.93

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CC4CC4C3)nn2-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C21H19ClN4O3S/c22-16-3-5-17(6-4-16)26-20(13-1-7-18(8-2-13)30(23,28)29)10-19(24-26)21(27)25-11-14-9-15(14)12-25/h1-8,10,14-15H,9,11-12H2,(H2,23,28,29)

Standard InChI Key:  TVSGYEDQTOLUMM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 442.93

Molecular Weight (Monoisotopic): 442.0866

AlogP: 2.93

#Rotatable Bonds: 4

Polar Surface Area: 98.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.16

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.62

References

1. Ledneczki I,Tapolcsányi P,Gábor E,Visegrády A,Vass M,Éles J,Holm P,Horváth A,Pocsai A,Mahó S,Greiner I,Krámos B,Béni Z,Kóti J,Káncz AE,Thán M,Kolok S,Laszy J,Balázs O,Bugovits G,Nagy J,Vastag M,Szájli Á,Bozó É,Lévay G,Lendvai B,Némethy Z.  (2021)  Discovery of novel positive allosteric modulators of the α7 nicotinic acetylcholine receptor: Scaffold hopping approach.,  214  [PMID:33540354] [10.1016/j.ejmech.2021.113189]

Source

Source(1):

• Scientific Literature