ID: ALA5220473

Max Phase: Preclinical

Molecular Formula: C18H21Cl2N3O4S

Molecular Weight: 446.36

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-12(9-16(17)23-7-5-21-6-8-23)28(24,25)22-15-11-18(27-2)14(20)10-13(15)19/h3-4,9-11,21-22H,5-8H2,1-2H3

Standard InChI Key:  BDWDLANQBRGPIP-UHFFFAOYSA-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: 446.36

Molecular Weight (Monoisotopic): 445.0630

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 79.90

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa: 8.56

CX LogP: 2.45

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.62

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