ID: ALA2037527

Max Phase: Preclinical

Molecular Formula: C20H20N2OS

Molecular Weight: 336.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C20H20N2OS/c23-18(20-21-17-9-3-4-11-19(17)24-20)10-5-6-12-22-13-15-7-1-2-8-16(15)14-22/h1-4,7-9,11H,5-6,10,12-14H2

Standard InChI Key:  QQMNSBRRJCWJNN-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: 336.46

Molecular Weight (Monoisotopic): 336.1296

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.29

CX LogP: 4.39

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -1.40

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