ID: ALA3262407

Max Phase: Preclinical

Molecular Formula: C20H27N3O

Molecular Weight: 325.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1

Standard InChI:  InChI=1S/C20H27N3O/c1-21(19-9-5-10-20(24)17-19)11-6-12-22-13-15-23(16-14-22)18-7-3-2-4-8-18/h2-5,7-10,17,24H,6,11-16H2,1H3

Standard InChI Key:  DJAHTVFQLSUHKT-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: 325.46

Molecular Weight (Monoisotopic): 325.2154

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 29.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.79

CX Basic pKa: 8.18

CX LogP: 3.47

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -1.42

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