ID: ALA3298763

Max Phase: Preclinical

Molecular Formula: C18H20Cl2IN3O2S

Molecular Weight: 413.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(Cl)cc(Cl)c3)(CC1)CC2.[I-]

Standard InChI:  InChI=1S/C18H19Cl2N3O2S.HI/c1-23-5-2-18(3-6-23,4-7-23)25-17(24)22-16-15(26-11-21-16)12-8-13(19)10-14(20)9-12;/h8-11H,2-7H2,1H3;1H

Standard InChI Key:  WTURHVWVCZSMMN-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: 413.35

Molecular Weight (Monoisotopic): 412.0648

AlogP: 5.05

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.56

CX Basic pKa: 1.27

CX LogP: -0.39

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.34

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