ID: ALA4288204

Max Phase: Preclinical

Molecular Formula: C24H27NO

Molecular Weight: 345.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(CC2CCN(CCOc3ccc4ccccc4c3)CC2)cc1

Standard InChI:  InChI=1S/C24H27NO/c1-2-6-20(7-3-1)18-21-12-14-25(15-13-21)16-17-26-24-11-10-22-8-4-5-9-23(22)19-24/h1-11,19,21H,12-18H2

Standard InChI Key:  NEEVOZGJDWYNHS-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: 345.49

Molecular Weight (Monoisotopic): 345.2093

AlogP: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 5.54

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.72

References

1. Paudel S, Min X, Acharya S, Khadka DB, Yoon G, Kim KM, Cheon SH..  (2018)  Design, synthesis, and systematic evaluation of 4-arylpiperazine- and 4-benzylpiperidine napthyl ethers as inhibitors of monoamine neurotransmitters reuptake.,  26  (20): [PMID:30293797] [10.1016/j.bmc.2018.09.033]

Source

Source(1):

• Scientific Literature