ID: ALA2252037

Max Phase: Preclinical

Molecular Formula: C14H11F3N4O2

Molecular Weight: 324.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H11F3N4O2/c1-13-6-9(8-4-2-3-5-10(8)23-13)21(11(22)14(15,16)17)12(20-13)19-7-18/h2-5,9H,6H2,1H3,(H,19,20)

Standard InChI Key:  OOFPFOXNECJJBJ-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: 324.26

Molecular Weight (Monoisotopic): 324.0834

AlogP: 2.06

#Rotatable Bonds: 0

Polar Surface Area: 77.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.49

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