DDD01300371

ID: ALA3492614

Chembl Id: CHEMBL3492614

PubChem CID: 56780067

Max Phase: Preclinical

Molecular Formula: C14H22N6O

Molecular Weight: 290.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nnc(CNC2CCc3nc(C(C)C)nn3C2)o1

Standard InChI:  InChI=1S/C14H22N6O/c1-4-12-17-18-13(21-12)7-15-10-5-6-11-16-14(9(2)3)19-20(11)8-10/h9-10,15H,4-8H2,1-3H3

Standard InChI Key:  OPPVNJISMMHYJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492614

   N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-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: 290.37

Molecular Weight (Monoisotopic): 290.1855

AlogP: 1.45

#Rotatable Bonds: 5

Polar Surface Area: 81.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 1.08

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.66

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