ID: ALA2037431

Max Phase: Preclinical

Molecular Formula: C21H24ClN3S

Molecular Weight: 385.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1

Standard InChI:  InChI=1S/C21H24ClN3S/c22-17-8-10-18(11-9-17)25-15-13-24(14-16-25)12-4-3-7-21-23-19-5-1-2-6-20(19)26-21/h1-2,5-6,8-11H,3-4,7,12-16H2

Standard InChI Key:  SCUPEGWTGGLXHI-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: 385.96

Molecular Weight (Monoisotopic): 385.1379

AlogP: 5.09

#Rotatable Bonds: 6

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.85

CX LogP: 5.44

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -2.16

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