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

ID: ALA3298601

Chembl Id: CHEMBL3298601

PubChem CID: 90645360

Max Phase: Preclinical

Molecular Formula: C19H21F3IN3O2S

Molecular Weight: 412.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]

Standard InChI:  InChI=1S/C19H20F3N3O2S.HI/c1-25-8-5-18(6-9-25,7-10-25)27-17(26)24-16-15(28-12-23-16)13-3-2-4-14(11-13)19(20,21)22;/h2-4,11-12H,5-10H2,1H3;1H

Standard InChI Key:  JHEVTNWKHHRBDE-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

Calculated Properties

Molecular Weight: 412.46

Molecular Weight (Monoisotopic): 412.1301

AlogP: 4.76

#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: 12.57

CX Basic pKa: 1.30

CX LogP: -0.72

CX LogD: -0.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -0.62

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