ID: ALA3298593

Max Phase: Preclinical

Molecular Formula: C17H20ClN3O2S

Molecular Weight: 329.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C17H19N3O2S.ClH/c21-17(22-14-10-20-8-6-12(14)7-9-20)19-16-15(18-11-23-16)13-4-2-1-3-5-13;/h1-5,11-12,14H,6-10H2,(H,19,21);1H/t14-;/m0./s1

Standard InChI Key:  KSUWOIBGGMBWIE-UQKRIMTDSA-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: 329.43

Molecular Weight (Monoisotopic): 329.1198

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.15

CX Basic pKa: 8.98

CX LogP: 3.06

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -0.54

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