DDD01297606

ID: ALA3489860

Chembl Id: CHEMBL3489860

PubChem CID: 51082008

Max Phase: Preclinical

Molecular Formula: C15H20N4O2

Molecular Weight: 288.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20N4O2/c1-11(9-13-5-4-8-21-13)17-15(20)18-12-6-7-14(16-10-12)19(2)3/h4-8,10-11H,9H2,1-3H3,(H2,17,18,20)

Standard InChI Key:  LGUBVKMZTCBNGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3489860

   1-[6-(Dimethylamino)pyridin-3-yl]-3-[1-(furan-2-yl)propan-2-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: 288.35

Molecular Weight (Monoisotopic): 288.1586

AlogP: 2.49

#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: 13.92

CX Basic pKa: 5.54

CX LogP: 1.85

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -2.41

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