ID: ALA2037519

Max Phase: Preclinical

Molecular Formula: C19H21N5OS

Molecular Weight: 367.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C19H21N5OS/c25-16(18-22-15-5-1-2-7-17(15)26-18)6-3-10-23-11-13-24(14-12-23)19-20-8-4-9-21-19/h1-2,4-5,7-9H,3,6,10-14H2

Standard InChI Key:  ITMQGDDPFZOVDW-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: 367.48

Molecular Weight (Monoisotopic): 367.1467

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.32

CX LogP: 2.96

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.95

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]

Source

Source(1):

• Scientific Literature