ID: ALA376781

Max Phase: Preclinical

Molecular Formula: C23H24FN3OS2

Molecular Weight: 441.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(c2cccs2)(c2cccs2)CN1C1CCN(Cc2cccc(F)c2)CC1

Standard InChI:  InChI=1S/C23H24FN3OS2/c24-18-5-1-4-17(14-18)15-26-10-8-19(9-11-26)27-16-23(25-22(27)28,20-6-2-12-29-20)21-7-3-13-30-21/h1-7,12-14,19H,8-11,15-16H2,(H,25,28)

Standard InChI Key:  PZNWDUWKLZHRGR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 441.60

Molecular Weight (Monoisotopic): 441.1345

AlogP: 4.88

#Rotatable Bonds: 5

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa: 7.74

CX LogP: 4.15

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.58

References

1. Peretto I, Forlani R, Fossati C, Giardina GA, Giardini A, Guala M, La Porta E, Petrillo P, Radaelli S, Radice L, Raveglia LF, Santoro E, Scudellaro R, Scarpitta F, Bigogno C, Misiano P, Dondio GM, Rizzi A, Armani E, Amari G, Civelli M, Villetti G, Patacchini R, Bergamaschi M, Delcanale M, Salcedo C, Fernández AG, Imbimbo BP..  (2007)  Discovery of diaryl imidazolidin-2-one derivatives, a novel class of muscarinic M3 selective antagonists (Part 1).,  50  (7): [PMID:17352462] [10.1021/jm061159a]

Source

Source(1):

• Scientific Literature