DDD01301085

ID: ALA3493321

Chembl Id: CHEMBL3493321

PubChem CID: 56779140

Max Phase: Preclinical

Molecular Formula: C20H28N4O

Molecular Weight: 340.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnn(CC2CCCCN2C(=O)c2ccc(CN(C)C)cc2)c1

Standard InChI:  InChI=1S/C20H28N4O/c1-16-12-21-23(13-16)15-19-6-4-5-11-24(19)20(25)18-9-7-17(8-10-18)14-22(2)3/h7-10,12-13,19H,4-6,11,14-15H2,1-3H3

Standard InChI Key:  ZWNHXRIMXBGPRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3493321

   [4-[(Dimethylamino)methyl]phenyl]-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-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: 340.47

Molecular Weight (Monoisotopic): 340.2263

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 41.37

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.53

CX LogP: 2.87

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.83

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