SID4258644

ID: ALA1496401

Chembl Id: CHEMBL1496401

PubChem CID: 1247112

Max Phase: Preclinical

Molecular Formula: C13H12N2O2S

Molecular Weight: 260.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NC2=NCCS2)oc2ccccc12

Standard InChI:  InChI=1S/C13H12N2O2S/c1-8-9-4-2-3-5-10(9)17-11(8)12(16)15-13-14-6-7-18-13/h2-5H,6-7H2,1H3,(H,14,15,16)

Standard InChI Key:  TXQDHEIXMMNOAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1496401

   N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide

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: 260.32

Molecular Weight (Monoisotopic): 260.0619

AlogP: 2.57

#Rotatable Bonds: 1

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.98

CX Basic pKa: 5.25

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

2. Germain AR, Carmody LC, Nag PP, Morgan B, Verplank L, Fernandez C, Donckele E, Feng Y, Perez JR, Dandapani S, Palmer M, Lander ES, Gupta PB, Schreiber SL, Munoz B..  (2013)  Cinnamides as selective small-molecule inhibitors of a cellular model of breast cancer stem cells.,  23  (6): [PMID:23403082] [10.1016/j.bmcl.2013.01.025]

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 MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

4. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Gates Library compound collection
• CO-ADD antimicrobial screening data