ID: ALA5184712

Max Phase: Preclinical

Molecular Formula: C23H29ClFN3O2S

Molecular Weight: 466.02

Representations

Canonical SMILES:  O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1CCCN1CCN(c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C23H29ClFN3O2S/c24-19-5-9-21(10-6-19)27-17-15-26(16-18-27)13-1-3-22-4-2-14-28(22)31(29,30)23-11-7-20(25)8-12-23/h5-12,22H,1-4,13-18H2/t22-/m0/s1

Standard InChI Key:  IUZZTTWOAOHULY-QFIPXVFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 466.02

Molecular Weight (Monoisotopic): 465.1653

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.60

CX LogP: 4.57

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.88

References

1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature