ID: ALA3950652

Max Phase: Preclinical

Molecular Formula: C16H18N2OS2

Molecular Weight: 318.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2

Standard InChI:  InChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3

Standard InChI Key:  KGBOKJHTYLICFD-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: 318.47

Molecular Weight (Monoisotopic): 318.0861

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -2.12

References

1.  (2015)  Inhibitors of phosphodiesterase 11 (PDE11), 

2. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(2):

• Scientific Literature
• BindingDB Database