ID: ALA352910

Max Phase: Preclinical

Molecular Formula: C14H19N3O4S

Molecular Weight: 325.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C14H19N3O4S/c1-10(2)15-14(18)17-12(11-7-5-4-6-8-11)9-13(16-17)21-22(3,19)20/h4-8,10,12H,9H2,1-3H3,(H,15,18)

Standard InChI Key:  WHLIRCKDCYUEBN-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: 325.39

Molecular Weight (Monoisotopic): 325.1096

AlogP: 1.84

#Rotatable Bonds: 3

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.04

References

1. Holan G, Virgona CT, Watson KG, Finkelstein BL.  (1996)  Synthesis, insecticidal and anti-acetylcholinesterase activity of a new class of heterocyclic methanesulfonates,  6  (1): [10.1016/0960-894X(95)00562-8]

Source

Source(1):

• Scientific Literature