DDD01301655

ID: ALA3493886

Chembl Id: CHEMBL3493886

PubChem CID: 53506340

Max Phase: Preclinical

Molecular Formula: C18H21N5O2

Molecular Weight: 339.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1

Standard InChI:  InChI=1S/C18H21N5O2/c1-13-3-2-8-20-17(13)22-18(25)21-11-14-4-6-15(7-5-14)23-10-9-19-16(24)12-23/h2-8H,9-12H2,1H3,(H,19,24)(H2,20,21,22,25)

Standard InChI Key:  NSTPZHLQOWSHMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3493886

   1-(3-Methylpyridin-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]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: 339.40

Molecular Weight (Monoisotopic): 339.1695

AlogP: 1.65

#Rotatable Bonds: 4

Polar Surface Area: 86.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.89

CX Basic pKa: 4.40

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.91

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