DDD01303892

ID: ALA3496107

Chembl Id: CHEMBL3496107

PubChem CID: 53597318

Max Phase: Preclinical

Molecular Formula: C12H13BrN2O4

Molecular Weight: 329.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(N)=O

Standard InChI:  InChI=1S/C12H13BrN2O4/c1-6(11(14)16)15-12(17)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H2,14,16)(H,15,17)

Standard InChI Key:  CESLYJIKVJDHKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496107

   N-(1-amino-1-oxopropan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-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: 329.15

Molecular Weight (Monoisotopic): 328.0059

AlogP: 0.82

#Rotatable Bonds: 3

Polar Surface Area: 90.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.88

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