ID: ALA2252012

Max Phase: Preclinical

Molecular Formula: C14H16N4O

Molecular Weight: 256.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC12N/C(=N\C#N)NC(c3ccccc3O1)C2C

Standard InChI:  InChI=1S/C14H16N4O/c1-3-14-9(2)12(17-13(18-14)16-8-15)10-6-4-5-7-11(10)19-14/h4-7,9,12H,3H2,1-2H3,(H2,16,17,18)

Standard InChI Key:  IQEWWMIHUVFUQA-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: 256.31

Molecular Weight (Monoisotopic): 256.1324

AlogP: 1.89

#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: 2.66

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: 0.32

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