ID: ALA566331

Max Phase: Preclinical

Molecular Formula: C25H28F3N3O3

Molecular Weight: 475.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1

Standard InChI:  InChI=1S/C25H28F3N3O3/c1-2-33-24(32)23-16-18-15-21(7-8-22(18)29-23)34-14-4-9-30-10-12-31(13-11-30)20-6-3-5-19(17-20)25(26,27)28/h3,5-8,15-17,29H,2,4,9-14H2,1H3

Standard InChI Key:  KEOBPYSSOKMMOK-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: 475.51

Molecular Weight (Monoisotopic): 475.2083

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 57.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 7.79

CX LogP: 4.89

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.58

References

1. Frecentese F, Fiorino F, Perissutti E, Severino B, Magli E, Esposito A, De Angelis F, Massarelli P, Nencini C, Viti B, Santagada V, Caliendo G..  (2010)  Efficient microwave combinatorial synthesis of novel indolic arylpiperazine derivatives as serotoninergic ligands.,  45  (2): [PMID:19954866] [10.1016/j.ejmech.2009.11.023]

Source

Source(1):

• Scientific Literature