ID: ALA3360020

Max Phase: Preclinical

Molecular Formula: C25H36N2O2

Molecular Weight: 396.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC

Standard InChI:  InChI=1S/C25H36N2O2/c1-3-20-29-24-12-11-23(21-25(24)28-2)13-15-27-18-16-26(17-19-27)14-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,21H,3,7,10,13-20H2,1-2H3

Standard InChI Key:  XPHITMMUIGFGET-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: 396.58

Molecular Weight (Monoisotopic): 396.2777

AlogP: 4.28

#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: 5.07

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.65

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