ID: ALA2252040

Max Phase: Preclinical

Molecular Formula: C14H13FN4O3

Molecular Weight: 304.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N1/C(=N/C#N)NC2(C)CC1c1ccc(F)cc1O2

Standard InChI:  InChI=1S/C14H13FN4O3/c1-14-6-10(9-4-3-8(15)5-11(9)22-14)19(13(20)21-2)12(18-14)17-7-16/h3-5,10H,6H2,1-2H3,(H,17,18)

Standard InChI Key:  FSCYWQJABDASLW-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: 304.28

Molecular Weight (Monoisotopic): 304.0972

AlogP: 1.87

#Rotatable Bonds: 0

Polar Surface Area: 86.95

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: 2.29

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.28

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