DDD01259513

ID: ALA3487131

Chembl Id: CHEMBL3487131

PubChem CID: 17015496

Max Phase: Preclinical

Molecular Formula: C18H24N4O2

Molecular Weight: 328.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(OC)cc1

Standard InChI:  InChI=1S/C18H24N4O2/c1-3-6-16-17(18(23)19-13-7-4-5-8-13)20-21-22(16)14-9-11-15(24-2)12-10-14/h9-13H,3-8H2,1-2H3,(H,19,23)

Standard InChI Key:  PJJDKBMQAVHOKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487131

   N-cyclopentyl-1-(4-methoxyphenyl)-5-propyltriazole-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: 328.42

Molecular Weight (Monoisotopic): 328.1899

AlogP: 2.90

#Rotatable Bonds: 6

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: 12.04

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -1.67

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