ID: ALA2037430

Max Phase: Preclinical

Molecular Formula: C20H22ClN3S

Molecular Weight: 371.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1

Standard InChI:  InChI=1S/C20H22ClN3S/c21-16-7-9-17(10-8-16)24-14-12-23(13-15-24)11-3-6-20-22-18-4-1-2-5-19(18)25-20/h1-2,4-5,7-10H,3,6,11-15H2

Standard InChI Key:  KLXKCCCIYMYATJ-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: 371.94

Molecular Weight (Monoisotopic): 371.1223

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 19.37

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: 8.06

CX LogP: 5.00

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.30

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]

2. Sampson D, Zhu XY, Eyunni SV, Etukala JR, Ofori E, Bricker B, Lamango NS, Setola V, Roth BL, Ablordeppey SY..  (2014)  Identification of a new selective dopamine D4 receptor ligand.,  22  (12): [PMID:24800940] [10.1016/j.bmc.2014.04.026]

Source

Source(1):

• Scientific Literature