DDD01303891

ID: ALA3496106

Chembl Id: CHEMBL3496106

PubChem CID: 53586698

Max Phase: Preclinical

Molecular Formula: C18H24N6

Molecular Weight: 324.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)n(CC2CCCN2Cc2nc3ccccc3n2C)n1

Standard InChI:  InChI=1S/C18H24N6/c1-13-19-14(2)24(21-13)11-15-7-6-10-23(15)12-18-20-16-8-4-5-9-17(16)22(18)3/h4-5,8-9,15H,6-7,10-12H2,1-3H3

Standard InChI Key:  MLADYRKOWXMNON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496106

   2-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

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: 324.43

Molecular Weight (Monoisotopic): 324.2062

AlogP: 2.45

#Rotatable Bonds: 4

Polar Surface Area: 51.77

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.11

CX LogP: 2.28

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.89

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