ID: ALA3763331

Max Phase: Preclinical

Molecular Formula: C26H29ClF2N4O

Molecular Weight: 450.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1

Standard InChI:  InChI=1S/C26H28F2N4O.ClH/c27-23-6-2-20(3-7-23)25(21-4-8-24(28)9-5-21)32-18-16-31(17-19-32)15-1-12-30-26(33)22-10-13-29-14-11-22;/h2-11,13-14,25H,1,12,15-19H2,(H,30,33);1H

Standard InChI Key:  NWVQWEATHIBBPB-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: 450.53

Molecular Weight (Monoisotopic): 450.2231

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.55

CX LogP: 3.55

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.47

References

1. Fiorino F, Ciano A, Magli E, Severino B, Corvino A, Perissutti E, Frecentese F, Di Vaio P, Izzo AA, Capasso R, Massarelli P, Nencini C, Rossi I, Kędzierska E, Orzelska-Gòrka J, Bielenica A, Santagada V, Caliendo G..  (2016)  Synthesis, in vitro and in vivo pharmacological evaluation of serotoninergic ligands containing an isonicotinic nucleus.,  110  [PMID:26820556] [10.1016/j.ejmech.2016.01.021]

Source

Source(1):

• Scientific Literature