ID: ALA1946258

Max Phase: Preclinical

Molecular Formula: C22H24ClN3OS

Molecular Weight: 413.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H24ClN3OS/c23-17-8-10-18(11-9-17)26-14-4-13-25(15-16-26)12-3-6-20(27)22-24-19-5-1-2-7-21(19)28-22/h1-2,5,7-11H,3-4,6,12-16H2

Standard InChI Key:  RWCQKGYXYLNOEC-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: 413.97

Molecular Weight (Monoisotopic): 413.1329

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.77

CX LogP: 4.87

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.98

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