DDD01296645

ID: ALA3488910

Chembl Id: CHEMBL3488910

PubChem CID: 56798410

Max Phase: Preclinical

Molecular Formula: C16H25N3O2

Molecular Weight: 291.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cccc(CN2CCN(CCO)CC2)c1

Standard InChI:  InChI=1S/C16H25N3O2/c1-17(2)16(21)15-5-3-4-14(12-15)13-19-8-6-18(7-9-19)10-11-20/h3-5,12,20H,6-11,13H2,1-2H3

Standard InChI Key:  BUWRONVPRIJALP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3488910

   3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

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: 291.39

Molecular Weight (Monoisotopic): 291.1947

AlogP: 0.50

#Rotatable Bonds: 5

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 0.37

CX LogD: 0.00

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.68

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