ID: ALA2407128

Max Phase: Preclinical

Molecular Formula: C18H21N3O2

Molecular Weight: 311.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H21N3O2/c1-3-12-19-16-6-5-7-17(20-16)21-18(22)14-8-10-15(11-9-14)23-13-4-2/h4-11H,2-3,12-13H2,1H3,(H2,19,20,21,22)

Standard InChI Key:  IWRLVRNAJOHEDI-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: 311.39

Molecular Weight (Monoisotopic): 311.1634

AlogP: 3.72

#Rotatable Bonds: 8

Polar Surface Area: 63.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.29

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.30

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