ID: ALA3298600

Max Phase: Preclinical

Molecular Formula: C18H21FIN3O2S

Molecular Weight: 362.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]

Standard InChI:  InChI=1S/C18H20FN3O2S.HI/c1-22-9-6-18(7-10-22,8-11-22)24-17(23)21-16-15(25-12-20-16)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H

Standard InChI Key:  LMYMCSKJHUJRMV-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: 362.45

Molecular Weight (Monoisotopic): 362.1333

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 1.34

CX LogP: -1.45

CX LogD: -1.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.47

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