ID: ALA3359513

Max Phase: Preclinical

Molecular Formula: C22H30N2O2

Molecular Weight: 354.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O

Standard InChI:  InChI=1S/C22H30N2O2/c1-26-22-18-20(9-10-21(22)25)11-13-24-16-14-23(15-17-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,18,25H,5,8,11-17H2,1H3

Standard InChI Key:  GHZHQJSBFQYDPH-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: 354.49

Molecular Weight (Monoisotopic): 354.2307

AlogP: 3.19

#Rotatable Bonds: 8

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 8.33

CX LogP: 3.94

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -0.27

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