ID: ALA4288944

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N2O

Molecular Weight: 401.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)c(Cl)c1

Standard InChI:  InChI=1S/C22H22Cl2N2O/c23-19-6-8-22(21(24)16-19)26-11-9-25(10-12-26)13-14-27-20-7-5-17-3-1-2-4-18(17)15-20/h1-8,15-16H,9-14H2

Standard InChI Key:  OBWGUMVVLDVRPZ-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: 401.34

Molecular Weight (Monoisotopic): 400.1109

AlogP: 5.35

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.03

CX LogP: 5.77

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.49

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