DDD01255209

ID: ALA3483862

Chembl Id: CHEMBL3483862

PubChem CID: 70777145

Max Phase: Preclinical

Molecular Formula: C15H18N4O3S

Molecular Weight: 334.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1CN(c2nc(C(N)=O)cs2)C[C@H]1c1ccc(C)o1

Standard InChI:  InChI=1S/C15H18N4O3S/c1-8-3-4-13(22-8)10-5-19(6-11(10)17-9(2)20)15-18-12(7-23-15)14(16)21/h3-4,7,10-11H,5-6H2,1-2H3,(H2,16,21)(H,17,20)/t10-,11-/m1/s1

Standard InChI Key:  IVQZULNUXLHTPL-GHMZBOCLSA-N

Alternative Forms

1. Parent:

   

   ALA3483862

   2-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-1,3-thiazole-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: 334.40

Molecular Weight (Monoisotopic): 334.1100

AlogP: 1.25

#Rotatable Bonds: 4

Polar Surface Area: 101.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.33

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