ID: ALA2252036

Max Phase: Preclinical

Molecular Formula: C12H12N4O

Molecular Weight: 228.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1C2N/C(=N\C#N)NC1c1ccccc1O2

Standard InChI:  InChI=1S/C12H12N4O/c1-7-10-8-4-2-3-5-9(8)17-11(7)16-12(15-10)14-6-13/h2-5,7,10-11H,1H3,(H2,14,15,16)

Standard InChI Key:  FEQTYSUQJJQJGA-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: 228.25

Molecular Weight (Monoisotopic): 228.1011

AlogP: 1.11

#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: 1.78

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 0.23

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