ID: ALA3262390

Max Phase: Preclinical

Molecular Formula: C20H23N3O

Molecular Weight: 321.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2[nH]cc(CCN3CCN(c4ccccc4)CC3)c2c1

Standard InChI:  InChI=1S/C20H23N3O/c24-18-6-7-20-19(14-18)16(15-21-20)8-9-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-7,14-15,21,24H,8-13H2

Standard InChI Key:  MRARYZFWVQTTTE-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: 321.42

Molecular Weight (Monoisotopic): 321.1841

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 42.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 8.47

CX LogP: 3.51

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.75

References

1. Spadoni G, Bedini A, Bartolucci S, Pala D, Mor M, Riccioni T, Borsini F, Cabri W, Celona D, Marzi M, Tarzia G, Rivara S, Minetti P..  (2014)  Towards the development of 5-HT₇ ligands combining serotonin-like and arylpiperazine moieties.,  80  [PMID:24763360] [10.1016/j.ejmech.2014.04.034]

Source

Source(1):

• Scientific Literature