ID: ALA3360025

Max Phase: Preclinical

Molecular Formula: C31H40N2O2

Molecular Weight: 472.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCCc1ccccc1

Standard InChI:  InChI=1S/C31H40N2O2/c1-34-31-26-29(16-17-30(31)35-25-9-15-28-12-6-3-7-13-28)18-20-33-23-21-32(22-24-33)19-8-14-27-10-4-2-5-11-27/h2-7,10-13,16-17,26H,8-9,14-15,18-25H2,1H3

Standard InChI Key:  SMCPHPRDLSXAGJ-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: 472.67

Molecular Weight (Monoisotopic): 472.3090

AlogP: 5.50

#Rotatable Bonds: 13

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: 6.65

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.50

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