ID: ALA3298588

Max Phase: Preclinical

Molecular Formula: C18H21ClN2O2S

Molecular Weight: 328.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2

Standard InChI:  InChI=1S/C18H20N2O2S.ClH/c21-17(22-18-7-10-20(11-8-18)12-9-18)19-15-6-13-23-16(15)14-4-2-1-3-5-14;/h1-6,13H,7-12H2,(H,19,21);1H

Standard InChI Key:  HOSNMDQVSBGHHF-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: 328.44

Molecular Weight (Monoisotopic): 328.1245

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.31

CX Basic pKa: 9.58

CX LogP: 3.09

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -0.59

References

1. Nagashima S, Matsushima Y, Hamaguchi H, Nagata H, Kontani T, Moritomo A, Koshika T, Takeuchi M..  (2014)  Novel quinuclidinyl heteroarylcarbamate derivatives as muscarinic receptor antagonists.,  22  (13): [PMID:24837158] [10.1016/j.bmc.2014.04.031]

Source

Source(1):

• Scientific Literature