ID: ALA2252034

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/N=C1\NC2CC(N1)c1ccccc1O2

Standard InChI:  InChI=1S/C11H10N4O/c12-6-13-11-14-8-5-10(15-11)16-9-4-2-1-3-7(8)9/h1-4,8,10H,5H2,(H2,13,14,15)

Standard InChI Key:  ZTUXPKITIYRDDL-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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 0.87

#Rotatable Bonds: 0

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: 1.40

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: 0.11

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