DDD01300358

ID: ALA3492601

Chembl Id: CHEMBL3492601

PubChem CID: 47041031

Max Phase: Preclinical

Molecular Formula: C19H24N4O3

Molecular Weight: 356.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)Nc2cccnc2N2CCCC2)cc1OC

Standard InChI:  InChI=1S/C19H24N4O3/c1-25-16-8-7-14(12-17(16)26-2)13-21-19(24)22-15-6-5-9-20-18(15)23-10-3-4-11-23/h5-9,12H,3-4,10-11,13H2,1-2H3,(H2,21,22,24)

Standard InChI Key:  BGFFMZHQEABNOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492601

   1-[(3,4-Dimethoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylpyridin-3-yl)urea

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: 356.43

Molecular Weight (Monoisotopic): 356.1848

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: 5.73

CX LogP: 2.40

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.60

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