ID: ALA3262432

Max Phase: Preclinical

Molecular Formula: C27H34ClN3O2

Molecular Weight: 431.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)CCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl

Standard InChI:  InChI=1S/C27H33N3O2.ClH/c1-28(23-11-8-12-24(31)21-23)27(32)15-3-2-6-16-29-17-19-30(20-18-29)26-14-7-10-22-9-4-5-13-25(22)26;/h4-5,7-14,21,31H,2-3,6,15-20H2,1H3;1H

Standard InChI Key:  QDZASJHLCZFYMF-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: 431.58

Molecular Weight (Monoisotopic): 431.2573

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 47.02

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.33

CX Basic pKa: 8.58

CX LogP: 4.43

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.11

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