ID: ALA2037526

Max Phase: Preclinical

Molecular Formula: C25H28N4O2S

Molecular Weight: 448.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C25H28N4O2S/c30-21(23-27-20-10-4-5-12-22(20)32-23)11-6-7-15-28-16-13-25(14-17-28)24(31)26-18-29(25)19-8-2-1-3-9-19/h1-5,8-10,12H,6-7,11,13-18H2,(H,26,31)

Standard InChI Key:  OCZGPPRWTUONED-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: 448.59

Molecular Weight (Monoisotopic): 448.1933

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.09

CX Basic pKa: 8.34

CX LogP: 3.89

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.99

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