ID: ALA3360017

Max Phase: Preclinical

Molecular Formula: C23H31FN2O2

Molecular Weight: 386.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCF

Standard InChI:  InChI=1S/C23H31FN2O2/c1-27-23-18-21(9-10-22(23)28-19-24)11-13-26-16-14-25(15-17-26)12-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18H,5,8,11-17,19H2,1H3

Standard InChI Key:  BEMJANRMADTXFH-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: 386.51

Molecular Weight (Monoisotopic): 386.2370

AlogP: 3.79

#Rotatable Bonds: 10

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: 4.37

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.57

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