ID: ALA4294700

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCOc2ccc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C23H26N2O2/c1-26-23-9-5-4-8-22(23)25-14-12-24(13-15-25)16-17-27-21-11-10-19-6-2-3-7-20(19)18-21/h2-11,18H,12-17H2,1H3

Standard InChI Key:  FWADLYFJIKOICC-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: 362.47

Molecular Weight (Monoisotopic): 362.1994

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.58

CX LogP: 4.40

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.16

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