DDD01295332

ID: ALA3487606

Chembl Id: CHEMBL3487606

PubChem CID: 72044106

Max Phase: Preclinical

Molecular Formula: C18H27N5O

Molecular Weight: 329.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cnnc1C1CCN(C(=O)c2cc(C)n(CC)c2C)CC1

Standard InChI:  InChI=1S/C18H27N5O/c1-5-21-12-19-20-17(21)15-7-9-22(10-8-15)18(24)16-11-13(3)23(6-2)14(16)4/h11-12,15H,5-10H2,1-4H3

Standard InChI Key:  KQHSWUAPFTUNCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487606

   (1-Ethyl-2,5-dimethylpyrrol-3-yl)-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

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: 329.45

Molecular Weight (Monoisotopic): 329.2216

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 55.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -2.31

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