ID: ALA3360021

Max Phase: Preclinical

Molecular Formula: C24H33BrN2O2

Molecular Weight: 461.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCBr

Standard InChI:  InChI=1S/C24H33BrN2O2/c1-28-24-20-22(9-10-23(24)29-19-12-25)11-14-27-17-15-26(16-18-27)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,20H,5,8,11-19H2,1H3

Standard InChI Key:  AYNGVDKKMHDTMC-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: 461.44

Molecular Weight (Monoisotopic): 460.1725

AlogP: 4.26

#Rotatable Bonds: 11

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: 8.33

CX LogP: 5.04

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.59

References

1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ..  (2015)  Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters.,  23  (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007]

Source

Source(1):

• Scientific Literature