ID: ALA2413451

Max Phase: Preclinical

Molecular Formula: C24H30N2OS

Molecular Weight: 394.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]N1C(=O)C2(CCCCCN3CCc4sccc4C3)CCCc3cccc1c32

Standard InChI:  InChI=1S/C24H30N2OS/c1-25-20-9-5-7-18-8-6-13-24(22(18)20,23(25)27)12-3-2-4-14-26-15-10-21-19(17-26)11-16-28-21/h5,7,9,11,16H,2-4,6,8,10,12-15,17H2,1H3/i1-1

Standard InChI Key:  BRMKLGVNYMFSHN-BJUDXGSMSA-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: 394.58

Molecular Weight (Monoisotopic): 394.2079

AlogP: 4.92

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 5.26

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.73

References

1. Shimoda Y, Yui J, Xie L, Fujinaga M, Yamasaki T, Ogawa M, Nengaki N, Kumata K, Hatori A, Kawamura K, Zhang MR..  (2013)  Synthesis and evaluation of 1-[2-(4-[(11)C]methoxyphenyl)phenyl]piperazine for imaging of the serotonin 5-HT7 receptor in the rat brain.,  21  (17): [PMID:23830697] [10.1016/j.bmc.2013.06.020]

Source

Source(1):

• Scientific Literature