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

ID: ALA3298597

Chembl Id: CHEMBL3298597

PubChem CID: 90645357

Max Phase: Preclinical

Molecular Formula: C18H22IN3O2S

Molecular Weight: 344.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]

Standard InChI:  InChI=1S/C18H21N3O2S.HI/c1-21-9-7-13(8-10-21)15(11-21)23-18(22)20-17-16(24-12-19-17)14-5-3-2-4-6-14;/h2-6,12-13,15H,7-11H2,1H3;1H/t13?,15-,21?;/m0./s1

Standard InChI Key:  LQDXKSHAKSYRJH-YAMMMNJUSA-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: 344.46

Molecular Weight (Monoisotopic): 344.1427

AlogP: 3.60

#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: 1.32

CX LogP: -1.06

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -0.15

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