DDD01295687

ID: ALA3487960

Chembl Id: CHEMBL3487960

PubChem CID: 53542038

Max Phase: Preclinical

Molecular Formula: C18H21N5O2

Molecular Weight: 339.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCCn1c(NC(=O)c2cnc(C)cn2)nc2ccccc21

Standard InChI:  InChI=1S/C18H21N5O2/c1-3-25-10-6-9-23-16-8-5-4-7-14(16)21-18(23)22-17(24)15-12-19-13(2)11-20-15/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,21,22,24)

Standard InChI Key:  GBMNPBIPENRJLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487960

   N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-5-methylpyrazine-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: 339.40

Molecular Weight (Monoisotopic): 339.1695

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.63

CX Basic pKa: 2.10

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.95

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