ID: ALA152025

Max Phase: Preclinical

Molecular Formula: C16H18N2O2

Molecular Weight: 270.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1

Standard InChI:  InChI=1S/C16H18N2O2/c1-4-20-14-7-5-13(6-8-14)16(19)18-15-10-11(2)9-12(3)17-15/h5-10H,4H2,1-3H3,(H,17,18,19)

Standard InChI Key:  NNAVAMMYZQKISQ-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: 270.33

Molecular Weight (Monoisotopic): 270.1368

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.22

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -1.65

References

1. Bouhayat S, Piessard S, Le Baut G, Sparfel L, Petit JY, Piriou F, Welin L..  (1985)  Synthesis and central dopaminergic effects of N-(4,6-dimethyl-2-pyridinyl)benzamides.,  28  (5): [PMID:4039368] [10.1021/jm50001a004]

2. Yi B, Long S, González-Cestari TF, Henderson BJ, Pavlovicz RE, Werbovetz K, Li C, McKay DB..  (2013)  Discovery of benzamide analogs as negative allosteric modulators of human neuronal nicotinic receptors: pharmacophore modeling and structure-activity relationship studies.,  21  (15): [PMID:23757208] [10.1016/j.bmc.2013.03.082]

Source

Source(1):

• Scientific Literature