DDD01303859

ID: ALA3496074

Chembl Id: CHEMBL3496074

PubChem CID: 53572135

Max Phase: Preclinical

Molecular Formula: C18H23N7

Molecular Weight: 337.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)n(CC2CCCN2Cc2nc(N)c3ccccc3n2)n1

Standard InChI:  InChI=1S/C18H23N7/c1-12-20-13(2)25(23-12)10-14-6-5-9-24(14)11-17-21-16-8-4-3-7-15(16)18(19)22-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,19,21,22)

Standard InChI Key:  LODPPBMOINLVOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496074

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

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: 337.43

Molecular Weight (Monoisotopic): 337.2015

AlogP: 2.08

#Rotatable Bonds: 4

Polar Surface Area: 85.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 2.33

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.65

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