ID: ALA2037432

Max Phase: Preclinical

Molecular Formula: C22H25ClN2OS

Molecular Weight: 400.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1

Standard InChI:  InChI=1S/C22H25ClN2OS/c23-18-10-8-17(9-11-18)22(26)12-15-25(16-13-22)14-4-3-7-21-24-19-5-1-2-6-20(19)27-21/h1-2,5-6,8-11,26H,3-4,7,12-16H2

Standard InChI Key:  CZOXEMUHIJZXSF-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: 400.98

Molecular Weight (Monoisotopic): 400.1376

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 36.36

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: 8.54

CX LogP: 4.67

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.44

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. Etukala JR, Zhu XY, Eyunni SV, Onyameh EK, Ofori E, Bricker BA, Kang HJ, Huang XP, Roth BL, Ablordeppey SY..  (2016)  Development of CNS multi-receptor ligands: Modification of known D2 pharmacophores.,  24  (16): [PMID:27364609] [10.1016/j.bmc.2016.06.011]

Source

Source(1):

• Scientific Literature