ID: ALA2252016

Max Phase: Preclinical

Molecular Formula: C19H18N4O

Molecular Weight: 318.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC(c3ccccc3O1)N(Cc1ccccc1)/C(=N/C#N)N2

Standard InChI:  InChI=1S/C19H18N4O/c1-19-11-16(15-9-5-6-10-17(15)24-19)23(18(22-19)21-13-20)12-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,21,22)

Standard InChI Key:  NWJWJKYJRZDDIN-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: 318.38

Molecular Weight (Monoisotopic): 318.1481

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 60.65

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:

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.36

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