DDD01302915

ID: ALA3495135

Chembl Id: CHEMBL3495135

PubChem CID: 53610336

Max Phase: Preclinical

Molecular Formula: C18H25N3O2S

Molecular Weight: 347.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(C)C(=O)N2CCCN(Cc3cscn3)CC2)c(C)o1

Standard InChI:  InChI=1S/C18H25N3O2S/c1-13-9-17(15(3)23-13)14(2)18(22)21-6-4-5-20(7-8-21)10-16-11-24-12-19-16/h9,11-12,14H,4-8,10H2,1-3H3

Standard InChI Key:  BKRMPZIIEIHGCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495135

   2-(2,5-Dimethylfuran-3-yl)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

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: 347.48

Molecular Weight (Monoisotopic): 347.1667

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 1.71

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -2.07

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