DDD01259512

ID: ALA3487130

Chembl Id: CHEMBL3487130

Cas Number: 940983-68-6

PubChem CID: 16651645

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(C)cc1

Standard InChI:  InChI=1S/C17H22N4O2/c1-12-7-9-14(10-8-12)21-15(11-23-2)16(19-20-21)17(22)18-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,18,22)

Standard InChI Key:  UUXSEHLVOVGCAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487130

   N-cyclopentyl-5-(methoxymethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -1.86

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