DDD01298356

ID: ALA3490603

Chembl Id: CHEMBL3490603

PubChem CID: 72146235

Max Phase: Preclinical

Molecular Formula: C16H17F2N3O2

Molecular Weight: 321.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CNC(=O)N(Cc2ccc(F)cc2F)C2CC2)no1

Standard InChI:  InChI=1S/C16H17F2N3O2/c1-10-6-13(20-23-10)8-19-16(22)21(14-4-5-14)9-11-2-3-12(17)7-15(11)18/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,19,22)

Standard InChI Key:  USIIJUAUXWSCGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490603

   1-Cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)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: 321.33

Molecular Weight (Monoisotopic): 321.1289

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -2.85

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