ID: ALA3360019

Max Phase: Preclinical

Molecular Formula: C25H33IN2O2

Molecular Weight: 520.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C\I

Standard InChI:  InChI=1S/C25H33IN2O2/c1-29-25-21-23(10-11-24(25)30-20-6-13-26)12-15-28-18-16-27(17-19-28)14-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-11,13,21H,5,9,12,14-20H2,1H3/b13-6-

Standard InChI Key:  GRBFQAPQRCVWGI-MLPAPPSSSA-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: 520.46

Molecular Weight (Monoisotopic): 520.1587

AlogP: 4.82

#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: 5.49

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.35

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