ID: ALA2252181

Max Phase: Preclinical

Molecular Formula: C13H14N4O3S

Molecular Weight: 306.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC(c3ccccc3O1)N(S(C)(=O)=O)/C(=N/C#N)N2

Standard InChI:  InChI=1S/C13H14N4O3S/c1-13-7-10(9-5-3-4-6-11(9)20-13)17(21(2,18)19)12(16-13)15-8-14/h3-6,10H,7H2,1-2H3,(H,15,16)

Standard InChI Key:  MGVZJTWQEGSONK-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: 306.35

Molecular Weight (Monoisotopic): 306.0787

AlogP: 0.93

#Rotatable Bonds: 1

Polar Surface Area: 94.79

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: 1.02

CX LogD: 1.02

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.47

References

1. Finkelstein BL, Benner EA, Hendrixson MC, Kranis KT, Rauh JJ, Sethuraman MR, McCann SF..  (2002)  Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors.,  10  (3): [PMID:11814848] [10.1016/s0968-0896(01)00326-1]

Source

Source(1):

• Scientific Literature