ID: ALA168031

Max Phase: Preclinical

Molecular Formula: C11H21N3O4S

Molecular Weight: 291.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C

Standard InChI:  InChI=1S/C11H21N3O4S/c1-10(2,3)12-9(15)14-11(4,5)7-8(13-14)18-19(6,16)17/h7H2,1-6H3,(H,12,15)

Standard InChI Key:  HNNLBZOXLNZGTL-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: 291.37

Molecular Weight (Monoisotopic): 291.1253

AlogP: 1.27

#Rotatable Bonds: 1

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: 0.41

CX LogD: 0.41

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.81

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