SID26665109

ID: ALA1351007

Chembl Id: CHEMBL1351007

Cas Number: 6299-23-6

PubChem CID: 239465

Max Phase: Preclinical

Molecular Formula: C11H8Cl2N2OS

Molecular Weight: 287.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nccc(SCc2ccc(Cl)cc2Cl)n1

Standard InChI:  InChI=1S/C11H8Cl2N2OS/c12-8-2-1-7(9(13)5-8)6-17-10-3-4-14-11(16)15-10/h1-5H,6H2,(H,14,15,16)

Standard InChI Key:  SBLFGWABFBUIIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1351007

   4-((2,4-dichlorobenzyl)thio)pyrimidin-2(1H)-one

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

Calculated Properties

Molecular Weight: 287.17

Molecular Weight (Monoisotopic): 285.9734

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 0.28

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

2. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM..  (2017)  Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions.,  126  [PMID:28011425] [10.1016/j.ejmech.2016.12.029]

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• CO-ADD antimicrobial screening data