DDD01297607

ID: ALA3489861

Chembl Id: CHEMBL3489861

PubChem CID: 53500488

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cc1ccco1)NC(=O)Nc1ccc(N2CCCC2)nc1

Standard InChI:  InChI=1S/C17H22N4O2/c1-13(11-15-5-4-10-23-15)19-17(22)20-14-6-7-16(18-12-14)21-8-2-3-9-21/h4-7,10,12-13H,2-3,8-9,11H2,1H3,(H2,19,20,22)

Standard InChI Key:  OXXAEEUZYVOGEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3489861

   1-[1-(Furan-2-yl)propan-2-yl]-3-(6-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 3.03

#Rotatable Bonds: 5

Polar Surface Area: 70.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: 5.47

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -2.52

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