ID: ALA2037531

Max Phase: Preclinical

Molecular Formula: C23H26N2OS

Molecular Weight: 378.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C23H26N2OS/c26-21(23-24-20-10-4-5-12-22(20)27-23)11-6-7-15-25-16-13-19(14-17-25)18-8-2-1-3-9-18/h1-5,8-10,12,19H,6-7,11,13-17H2

Standard InChI Key:  CHGXPKZHRZIZSQ-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: 378.54

Molecular Weight (Monoisotopic): 378.1766

AlogP: 5.53

#Rotatable Bonds: 7

Polar Surface Area: 33.20

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.76

CX LogP: 5.18

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.25

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