DDD01301345

ID: ALA3493579

Chembl Id: CHEMBL3493579

PubChem CID: 72127581

Max Phase: Preclinical

Molecular Formula: C18H22N6O

Molecular Weight: 338.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)n(C2CCCN(C(=O)c3nc(C)n4ccccc34)C2)n1

Standard InChI:  InChI=1S/C18H22N6O/c1-12-19-14(3)24(21-12)15-7-6-9-22(11-15)18(25)17-16-8-4-5-10-23(16)13(2)20-17/h4-5,8,10,15H,6-7,9,11H2,1-3H3

Standard InChI Key:  QEABRUVLAQWNNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3493579

   [3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone

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: 338.42

Molecular Weight (Monoisotopic): 338.1855

AlogP: 2.33

#Rotatable Bonds: 2

Polar Surface Area: 68.32

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.96

CX LogP: 1.14

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.87

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