ID: ALA2409382

Max Phase: Preclinical

Molecular Formula: C21H26N2O2

Molecular Weight: 338.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)c1

Standard InChI:  InChI=1S/C21H26N2O2/c1-22-9-6-18(14-22)21(25)15-7-10-23(11-8-15)19-12-16-4-2-3-5-17(16)13-20(19)24/h2-6,9,14-15,19-20,24H,7-8,10-13H2,1H3/t19-,20-/m1/s1

Standard InChI Key:  VEXGYOSSYSYAOR-WOJBJXKFSA-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: 338.45

Molecular Weight (Monoisotopic): 338.1994

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 45.47

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.58

CX LogP: 2.80

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.08

References

1. Li J, Zhang X, Zhang Z, Padakanti PK, Jin H, Cui J, Li A, Zeng D, Rath NP, Flores H, Perlmutter JS, Parsons SM, Tu Z..  (2013)  Heteroaromatic and aniline derivatives of piperidines as potent ligands for vesicular acetylcholine transporter.,  56  (15): [PMID:23802889] [10.1021/jm400664x]

Source

Source(1):

• Scientific Literature