ID: ALA1946254

Max Phase: Preclinical

Molecular Formula: C22H26ClN3S

Molecular Weight: 399.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1

Standard InChI:  InChI=1S/C22H26ClN3S/c23-18-9-11-19(12-10-18)26-15-5-14-25(16-17-26)13-4-3-8-22-24-20-6-1-2-7-21(20)27-22/h1-2,6-7,9-12H,3-5,8,13-17H2

Standard InChI Key:  UNTNFKPMHAXOEK-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: 399.99

Molecular Weight (Monoisotopic): 399.1536

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 19.37

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.86

CX LogP: 5.50

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -2.25

References

1. Peprah K, Zhu XY, Eyunni SV, Etukala JR, Setola V, Roth BL, Ablordeppey SY..  (2012)  Structure-activity relationship studies of SYA 013, a homopiperazine analog of haloperidol.,  20  (5): [PMID:22336245] [10.1016/j.bmc.2012.01.022]

2. 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