ID: ALA2252185

Max Phase: Preclinical

Molecular Formula: C13H11F3N4O2

Molecular Weight: 312.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC(N/C(=N/C#N)N1)c1cc(OC(F)(F)F)ccc1O2

Standard InChI:  InChI=1S/C13H11F3N4O2/c1-12-5-9(19-11(20-12)18-6-17)8-4-7(21-13(14,15)16)2-3-10(8)22-12/h2-4,9H,5H2,1H3,(H2,18,19,20)

Standard InChI Key:  MKQYWWUCFRRBTH-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: 312.25

Molecular Weight (Monoisotopic): 312.0834

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.32

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