ID: ALA2037522

Max Phase: Preclinical

Molecular Formula: C20H22N2S

Molecular Weight: 322.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2

Standard InChI:  InChI=1S/C20H22N2S/c1-2-8-17-15-22(14-12-16(17)7-1)13-6-5-11-20-21-18-9-3-4-10-19(18)23-20/h1-4,7-10H,5-6,11-15H2

Standard InChI Key:  RUTFYETZGMCUGV-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: 322.48

Molecular Weight (Monoisotopic): 322.1504

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.43

CX LogP: 4.86

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.77

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