DDD01270098

ID: ALA3487207

Chembl Id: CHEMBL3487207

PubChem CID: 118741469

Max Phase: Preclinical

Molecular Formula: C15H18N6O2

Molecular Weight: 314.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)C1(c2cnccn2)CCCN1C(=O)c1ccn(C)n1

Standard InChI:  InChI=1S/C15H18N6O2/c1-16-14(23)15(12-10-17-6-7-18-12)5-3-8-21(15)13(22)11-4-9-20(2)19-11/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,16,23)

Standard InChI Key:  LCPGWSSOBDVKCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487207

   ---

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: 314.35

Molecular Weight (Monoisotopic): 314.1491

AlogP: 0.09

#Rotatable Bonds: 3

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.48

CX LogP: -0.65

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.42

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