ID: ALA1186644

Max Phase: Preclinical

Molecular Formula: C22H25NO2

Molecular Weight: 335.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1

Standard InChI:  InChI=1S/C22H25NO2/c24-21-15-19-9-5-4-8-18(19)14-20(21)23-12-10-17(11-13-23)22(25)16-6-2-1-3-7-16/h1-9,17,20-21,24H,10-15H2/t20-,21-/m1/s1

Standard InChI Key:  CCUKDADSUYUFEE-NHCUHLMSSA-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: 335.45

Molecular Weight (Monoisotopic): 335.1885

AlogP: 3.11

#Rotatable Bonds: 3

Polar Surface Area: 40.54

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.55

CX LogP: 3.50

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: 0.06

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