ID: ALA351530

Max Phase: Preclinical

Molecular Formula: C13H15F3N2

Molecular Weight: 256.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccc2c(c1)N1CCNCC1CC2

Standard InChI:  InChI=1S/C13H15F3N2/c14-13(15,16)10-3-1-9-2-4-11-8-17-5-6-18(11)12(9)7-10/h1,3,7,11,17H,2,4-6,8H2

Standard InChI Key:  SLJVNPOUWPQHPM-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: 256.27

Molecular Weight (Monoisotopic): 256.1187

AlogP: 2.43

#Rotatable Bonds: 0

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: 9.00

CX LogP: 2.97

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.87

References

1. Baxter EW, Reitz AB.  (1997)  Hindered rotation congeners of mazapertine: High affinity ligands for the 5-HT1A receptor,  7  (7): [10.1016/S0960-894X(97)00074-7]

2. Huff JR, King SW, Saari WS, Springer JP, Martin GE, Williams M..  (1985)  Bioactive conformation of 1-arylpiperazines at central serotonin receptors.,  28  (7): [PMID:4009617] [10.1021/jm00145a017]

Source

Source(1):

• Scientific Literature