ID: ALA2252025

Max Phase: Preclinical

Molecular Formula: C13H14N4O2

Molecular Weight: 258.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C1CC(C)(N/C(=N\C#N)N1)O2

Standard InChI:  InChI=1S/C13H14N4O2/c1-13-6-8(16-12(17-13)15-7-14)11-9(18-2)4-3-5-10(11)19-13/h3-5,8H,6H2,1-2H3,(H2,15,16,17)

Standard InChI Key:  NTOVHRYIUJESME-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: 258.28

Molecular Weight (Monoisotopic): 258.1117

AlogP: 1.26

#Rotatable Bonds: 1

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 0.31

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