ID: ALA2037525

Max Phase: Preclinical

Molecular Formula: C21H23N3OS

Molecular Weight: 365.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C21H23N3OS/c25-19(21-22-18-9-4-5-11-20(18)26-21)10-6-12-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-9,11H,6,10,12-16H2

Standard InChI Key:  ZTZYCYCBNHVENU-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: 365.50

Molecular Weight (Monoisotopic): 365.1562

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.86

CX LogP: 4.20

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.72

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