ID: ALA2407125

Max Phase: Preclinical

Molecular Formula: C15H13BrN2O2

Molecular Weight: 333.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1

Standard InChI:  InChI=1S/C15H13BrN2O2/c1-2-10-20-12-8-6-11(7-9-12)15(19)18-14-5-3-4-13(16)17-14/h2-9H,1,10H2,(H,17,18,19)

Standard InChI Key:  QWVKYUBADGRWKX-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: 333.18

Molecular Weight (Monoisotopic): 332.0160

AlogP: 3.66

#Rotatable Bonds: 5

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:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.51

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