DDD01304122

ID: ALA3496335

Chembl Id: CHEMBL3496335

PubChem CID: 136090036

Max Phase: Preclinical

Molecular Formula: C13H10ClNO4S

Molecular Weight: 311.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ncc(C(=O)O)s2)cc(Cl)c1O

Standard InChI:  InChI=1S/C13H10ClNO4S/c1-19-9-5-7(4-8(14)12(9)16)2-3-11-15-6-10(20-11)13(17)18/h2-6,16H,1H3,(H,17,18)/b3-2+

Standard InChI Key:  QYPZONZKOAIEDU-NSCUHMNNSA-N

Alternative Forms

1. Parent:

   

   ALA3496335

   ---

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: 311.75

Molecular Weight (Monoisotopic): 311.0019

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 79.65

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.24

CX Basic pKa: 0.65

CX LogP: 3.13

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.50

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

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

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data