ID: ALA3298591

Max Phase: Preclinical

Molecular Formula: C17H19N3O2S

Molecular Weight: 329.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncsc1-c1ccccc1)OC12CCN(CC1)CC2

Standard InChI:  InChI=1S/C17H19N3O2S/c21-16(22-17-6-9-20(10-7-17)11-8-17)19-15-14(23-12-18-15)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,19,21)

Standard InChI Key:  AKKPWVBXVPTCCP-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: 329.43

Molecular Weight (Monoisotopic): 329.1198

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 9.59

CX LogP: 2.57

CX LogD: 0.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -0.42

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