ID: ALA2252014

Max Phase: Preclinical

Molecular Formula: C20H28N4O

Molecular Weight: 340.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC(N/C(=N/C#N)N1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O2

Standard InChI:  InChI=1S/C20H28N4O/c1-18(2,3)12-8-13-15-10-20(7,24-17(23-15)22-11-21)25-16(13)14(9-12)19(4,5)6/h8-9,15H,10H2,1-7H3,(H2,22,23,24)

Standard InChI Key:  UKQBJYZLLCEMKI-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: 340.47

Molecular Weight (Monoisotopic): 340.2263

AlogP: 3.85

#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: 4.74

CX LogD: 4.74

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: 0.04

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