DDD01298102

ID: ALA3490349

Chembl Id: CHEMBL3490349

PubChem CID: 72144128

Max Phase: Preclinical

Molecular Formula: C15H18N6O

Molecular Weight: 298.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1cc2c(nn1)CCN(C(=O)c1ccnc(C)n1)C2

Standard InChI:  InChI=1S/C15H18N6O/c1-3-16-14-8-11-9-21(7-5-12(11)19-20-14)15(22)13-4-6-17-10(2)18-13/h4,6,8H,3,5,7,9H2,1-2H3,(H,16,20)

Standard InChI Key:  QNSAYNFHDNXOMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490349

   [3-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-(2-methylpyrimidin-4-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: 298.35

Molecular Weight (Monoisotopic): 298.1542

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 83.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.65

CX LogP: 0.19

CX LogD: 0.19

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.74

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