DDD01298324

ID: ALA3490571

Chembl Id: CHEMBL3490571

PubChem CID: 47252666

Max Phase: Preclinical

Molecular Formula: C12H13N5O2

Molecular Weight: 259.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1

Standard InChI:  InChI=1S/C12H13N5O2/c13-11(18)9-3-1-8(2-4-9)5-14-12(19)17-10-6-15-16-7-10/h1-4,6-7H,5H2,(H2,13,18)(H,15,16)(H2,14,17,19)

Standard InChI Key:  NOOIPFJPQFHZDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490571

   4-[(1H-pyrazol-4-ylcarbamoylamino)methyl]benzamide

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: 259.27

Molecular Weight (Monoisotopic): 259.1069

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.91

CX Basic pKa: 1.84

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -2.29

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