ID: ALA2413450

Max Phase: Preclinical

Molecular Formula: C17H20N2O

Molecular Weight: 268.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1ccc(-c2ccccc2N2CCNCC2)cc1

Standard InChI:  InChI=1S/C17H20N2O/c1-20-15-8-6-14(7-9-15)16-4-2-3-5-17(16)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3/i1-1

Standard InChI Key:  GJCDKKZASRZMHC-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: 268.36

Molecular Weight (Monoisotopic): 268.1576

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 24.50

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 3.03

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -0.53

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