ID: ALA2037528

Max Phase: Preclinical

Molecular Formula: C22H24ClN3OS

Molecular Weight: 413.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H24ClN3OS/c23-17-8-10-18(11-9-17)26-15-13-25(14-16-26)12-4-3-6-20(27)22-24-19-5-1-2-7-21(19)28-22/h1-2,5,7-11H,3-4,6,12-16H2

Standard InChI Key:  USGLWFZAXHASGB-UHFFFAOYSA-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: 413.97

Molecular Weight (Monoisotopic): 413.1329

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 5.25

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.78

References

1. Zhu XY, Etukala JR, Eyunni SV, Setola V, Roth BL, Ablordeppey SY..  (2012)  Benzothiazoles as probes for the 5HT1A receptor and the serotonin transporter (SERT): a search for new dual-acting agents as potential antidepressants.,  53  [PMID:22520153] [10.1016/j.ejmech.2012.03.042]

Source

Source(1):

• Scientific Literature