ID: ALA163909

Max Phase: Preclinical

Molecular Formula: C13H17N3O4S

Molecular Weight: 311.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(OS(C)(=O)=O)=NN1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C13H17N3O4S/c1-13(2)9-11(20-21(3,18)19)15-16(13)12(17)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,17)

Standard InChI Key:  KMHVCUQRWFFLRP-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: 311.36

Molecular Weight (Monoisotopic): 311.0940

AlogP: 1.99

#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: 12.14

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.97

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