ID: ALA5220242

Max Phase: Preclinical

Molecular Formula: C21H19ClFN3O3S

Molecular Weight: 447.92

Representations

Canonical SMILES:  O=C(N[C@@H]1CCNC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C21H19ClFN3O3S/c22-15-2-1-3-18(12-15)30(28,29)26-11-9-19(21(27)25-17-8-10-24-13-17)20(26)14-4-6-16(23)7-5-14/h1-7,9,11-12,17,24H,8,10,13H2,(H,25,27)/t17-/m1/s1

Standard InChI Key:  NRWICNPYQMEMSM-QGZVFWFLSA-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: 447.92

Molecular Weight (Monoisotopic): 447.0820

AlogP: 3.28

#Rotatable Bonds: 5

Polar Surface Area: 80.20

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.41

CX LogP: 2.95

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.55

References

1. Kucwaj-Brysz K, Baltrukevich H, Czarnota K, Handzlik J..  (2021)  Chemical update on the potential for serotonin 5-HT₆ and 5-HT₇ receptor agents in the treatment of Alzheimer's disease.,  49  [PMID:34311086] [10.1016/j.bmcl.2021.128275]

Source

Source(1):

• Scientific Literature