DDD01302799

ID: ALA3495019

Chembl Id: CHEMBL3495019

PubChem CID: 75462292

Max Phase: Preclinical

Molecular Formula: C18H21N3O2

Molecular Weight: 311.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(NC(=O)N2CCC(c3ccccc3)CC2)ccc1=O

Standard InChI:  InChI=1S/C18H21N3O2/c1-20-13-16(7-8-17(20)22)19-18(23)21-11-9-15(10-12-21)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,19,23)

Standard InChI Key:  NBQHTLVTWWNYOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495019

   N-(1-methyl-6-oxopyridin-3-yl)-4-phenylpiperidine-1-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: 311.39

Molecular Weight (Monoisotopic): 311.1634

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.37

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