(3R)-3-({[5-(3-Chlorophenyl)-1,3-thiazol-4-yl]carbamoyl}oxy)-1-methyl-1-azoniabicyclo[2.2.2]octane iodide

ID: ALA3298598

Chembl Id: CHEMBL3298598

PubChem CID: 90645358

Max Phase: Preclinical

Molecular Formula: C18H21ClIN3O2S

Molecular Weight: 378.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2.[I-]

Standard InChI:  InChI=1S/C18H20ClN3O2S.HI/c1-22-7-5-12(6-8-22)15(10-22)24-18(23)21-17-16(25-11-20-17)13-3-2-4-14(19)9-13;/h2-4,9,11-12,15H,5-8,10H2,1H3;1H/t12?,15-,22?;/m0./s1

Standard InChI Key:  DMYMHWZDYNBJLD-CUTBRAQKSA-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

Calculated Properties

Molecular Weight: 378.91

Molecular Weight (Monoisotopic): 378.1038

AlogP: 4.25

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.56

CX Basic pKa: 1.29

CX LogP: -0.46

CX LogD: -0.46

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -0.48

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