ID: ALA2252031

Max Phase: Preclinical

Molecular Formula: C16H18N4O2

Molecular Weight: 298.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)N1/C(=N/C#N)NC2(C)CC1c1ccccc1O2

Standard InChI:  InChI=1S/C16H18N4O2/c1-3-6-14(21)20-12-9-16(2,19-15(20)18-10-17)22-13-8-5-4-7-11(12)13/h4-5,7-8,12H,3,6,9H2,1-2H3,(H,18,19)

Standard InChI Key:  LBBLLTJQVQDISK-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: 298.35

Molecular Weight (Monoisotopic): 298.1430

AlogP: 2.30

#Rotatable Bonds: 2

Polar Surface Area: 77.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.30

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.29

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