DDD01296676

ID: ALA3488939

Chembl Id: CHEMBL3488939

PubChem CID: 45816032

Max Phase: Preclinical

Molecular Formula: C16H17FN4O2

Molecular Weight: 316.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1

Standard InChI:  InChI=1S/C16H17FN4O2/c17-12-1-3-13(4-2-12)21-10-7-14(19-21)16(23)20-8-5-11(6-9-20)15(18)22/h1-4,7,10-11H,5-6,8-9H2,(H2,18,22)

Standard InChI Key:  LDDLQUZNZQDSAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3488939

   1-[1-(4-Fluorophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide

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: 316.34

Molecular Weight (Monoisotopic): 316.1336

AlogP: 1.35

#Rotatable Bonds: 3

Polar Surface Area: 81.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -2.50

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