ID: ALA2252007

Max Phase: Preclinical

Molecular Formula: C14H14N4O

Molecular Weight: 254.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1/C(=N/C#N)NC2Cc3ccccc3C1C2

Standard InChI:  InChI=1S/C14H14N4O/c1-9(19)18-13-7-11(17-14(18)16-8-15)6-10-4-2-3-5-12(10)13/h2-5,11,13H,6-7H2,1H3,(H,16,17)

Standard InChI Key:  SYWATUJVFMZHOM-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: 254.29

Molecular Weight (Monoisotopic): 254.1168

AlogP: 1.33

#Rotatable Bonds: 0

Polar Surface Area: 68.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.84

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: 0.00

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