ID: ALA2037521

Max Phase: Preclinical

Molecular Formula: C19H23N5S

Molecular Weight: 353.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1

Standard InChI:  InChI=1S/C19H23N5S/c1-2-7-17-16(6-1)22-18(25-17)8-3-4-11-23-12-14-24(15-13-23)19-20-9-5-10-21-19/h1-2,5-7,9-10H,3-4,8,11-15H2

Standard InChI Key:  LOWWSZHAZVDMAY-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: 353.50

Molecular Weight (Monoisotopic): 353.1674

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.39

CX LogP: 3.59

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -2.23

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. Sampson D, Zhu XY, Eyunni SV, Etukala JR, Ofori E, Bricker B, Lamango NS, Setola V, Roth BL, Ablordeppey SY..  (2014)  Identification of a new selective dopamine D4 receptor ligand.,  22  (12): [PMID:24800940] [10.1016/j.bmc.2014.04.026]

Source

Source(1):

• Scientific Literature