ID: ALA4294469

Max Phase: Preclinical

Molecular Formula: C22H23BrN2O

Molecular Weight: 411.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)cc1

Standard InChI:  InChI=1S/C22H23BrN2O/c23-20-6-8-21(9-7-20)25-13-11-24(12-14-25)15-16-26-22-10-5-18-3-1-2-4-19(18)17-22/h1-10,17H,11-16H2

Standard InChI Key:  INIHVBDAEZHVOD-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: 411.34

Molecular Weight (Monoisotopic): 410.0994

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.81

CX LogP: 5.33

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.32

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