ID: ALA164546

Max Phase: Preclinical

Molecular Formula: C9H17N3O4S

Molecular Weight: 263.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1C

Standard InChI:  InChI=1S/C9H17N3O4S/c1-6(2)10-9(13)12-7(3)5-8(11-12)16-17(4,14)15/h6-7H,5H2,1-4H3,(H,10,13)

Standard InChI Key:  HOAOAEJQZZRRSI-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: 263.32

Molecular Weight (Monoisotopic): 263.0940

AlogP: 0.49

#Rotatable Bonds: 2

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: -0.15

CX LogD: -0.15

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.05

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