ID: ALA2252009

Max Phase: Preclinical

Molecular Formula: C13H14N4

Molecular Weight: 226.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1c2ccccc2C2CC1N/C(=N\C#N)N2

Standard InChI:  InChI=1S/C13H14N4/c1-8-9-4-2-3-5-10(9)12-6-11(8)16-13(17-12)15-7-14/h2-5,8,11-12H,6H2,1H3,(H2,15,16,17)

Standard InChI Key:  JWGPLNXHTMRIBX-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: 226.28

Molecular Weight (Monoisotopic): 226.1218

AlogP: 1.63

#Rotatable Bonds: 0

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 0.21

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