ID: ALA2252013

Max Phase: Preclinical

Molecular Formula: C13H14N4O

Molecular Weight: 242.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2c1OC1(C)CC2N/C(=N/C#N)N1

Standard InChI:  InChI=1S/C13H14N4O/c1-8-4-3-5-9-10-6-13(2,18-11(8)9)17-12(16-10)15-7-14/h3-5,10H,6H2,1-2H3,(H2,15,16,17)

Standard InChI Key:  QNPVLQFJOXVZNI-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: 242.28

Molecular Weight (Monoisotopic): 242.1168

AlogP: 1.56

#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: 2.16

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.01

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