ID: ALA2037523

Max Phase: Preclinical

Molecular Formula: C19H20N2S

Molecular Weight: 308.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H20N2S/c1-2-8-16-14-21(13-15(16)7-1)12-6-5-11-19-20-17-9-3-4-10-18(17)22-19/h1-4,7-10H,5-6,11-14H2

Standard InChI Key:  KTLWNSMULUTOGN-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: 308.45

Molecular Weight (Monoisotopic): 308.1347

AlogP: 4.63

#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: 7.61

CX LogP: 4.57

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.80

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