ID: ALA2037520

Max Phase: Preclinical

Molecular Formula: C24H25ClN4O2S

Molecular Weight: 469.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C24H25ClN4O2S/c25-16-8-9-20-19(15-16)27-24(31)29(20)17-10-13-28(14-11-17)12-4-3-6-21(30)23-26-18-5-1-2-7-22(18)32-23/h1-2,5,7-9,15,17H,3-4,6,10-14H2,(H,27,31)

Standard InChI Key:  CWYDVWDIVIJIOS-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: 469.01

Molecular Weight (Monoisotopic): 468.1387

AlogP: 5.28

#Rotatable Bonds: 7

Polar Surface Area: 70.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.75

CX Basic pKa: 7.38

CX LogP: 4.54

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.69

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