ID: ALA2252182

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/N=C1/NC2CC(c3ccccc3)(N1)Oc1ccccc12

Standard InChI:  InChI=1S/C17H14N4O/c18-11-19-16-20-14-10-17(21-16,12-6-2-1-3-7-12)22-15-9-5-4-8-13(14)15/h1-9,14H,10H2,(H2,19,20,21)

Standard InChI Key:  BJKBNOMYVCXFRG-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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 0.05

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