ID: ALA2407132

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(C(=O)Nc2cnccn2)cc1

Standard InChI:  InChI=1S/C14H15N3O2/c1-2-9-19-12-5-3-11(4-6-12)14(18)17-13-10-15-7-8-16-13/h3-8,10H,2,9H2,1H3,(H,16,17,18)

Standard InChI Key:  MCXOPVZSCBGJIY-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: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 2.52

#Rotatable Bonds: 5

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.58

References

1. 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