ID: ALA210027

Max Phase: Preclinical

Molecular Formula: C19H21F3N2

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccccc1CC(c1ccccc1)N1CCNCC1

Standard InChI:  InChI=1S/C19H21F3N2/c20-19(21,22)17-9-5-4-8-16(17)14-18(15-6-2-1-3-7-15)24-12-10-23-11-13-24/h1-9,18,23H,10-14H2

Standard InChI Key:  MQGLAASXHMCXDS-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: 334.38

Molecular Weight (Monoisotopic): 334.1657

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 4.33

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -1.02

References

1. Jonathan Fray M, Bish G, Brown AD, Fish PV, Stobie A, Wakenhut F, Whitlock GA..  (2006)  N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor.,  16  (16): [PMID:16750359] [10.1016/j.bmcl.2006.05.051]

Source

Source(1):

• Scientific Literature