ID: ALA3360026

Max Phase: Preclinical

Molecular Formula: C23H30N2O2

Molecular Weight: 366.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCO4)CC2)cc1

Standard InChI:  InChI=1S/C23H30N2O2/c1-2-5-20(6-3-1)7-4-11-24-13-15-25(16-14-24)12-10-21-8-9-22-23(19-21)27-18-17-26-22/h1-3,5-6,8-9,19H,4,7,10-18H2

Standard InChI Key:  ZSHNTSHVTOYHHK-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: 366.51

Molecular Weight (Monoisotopic): 366.2307

AlogP: 3.25

#Rotatable Bonds: 7

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: 4.02

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.71

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