ID: ALA3360023

Max Phase: Preclinical

Molecular Formula: C29H36N2O2

Molecular Weight: 444.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C29H36N2O2/c1-32-29-23-26(14-15-28(29)33-24-27-11-6-3-7-12-27)16-18-31-21-19-30(20-22-31)17-8-13-25-9-4-2-5-10-25/h2-7,9-12,14-15,23H,8,13,16-22,24H2,1H3

Standard InChI Key:  HQFTWCWZDHGHTE-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: 444.62

Molecular Weight (Monoisotopic): 444.2777

AlogP: 5.07

#Rotatable Bonds: 11

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 5.92

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.56

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