DDD01300294

ID: ALA3492538

Chembl Id: CHEMBL3492538

PubChem CID: 56816885

Max Phase: Preclinical

Molecular Formula: C18H23N3O2S

Molecular Weight: 345.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C2CCCN2CCC(=O)N2CCc3sccc3C2)no1

Standard InChI:  InChI=1S/C18H23N3O2S/c1-13-11-15(19-23-13)16-3-2-7-20(16)9-5-18(22)21-8-4-17-14(12-21)6-10-24-17/h6,10-11,16H,2-5,7-9,12H2,1H3

Standard InChI Key:  BQFPHEHQYUDSJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492538

   1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-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: 345.47

Molecular Weight (Monoisotopic): 345.1511

AlogP: 3.16

#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: 7.53

CX LogP: 2.21

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -2.26

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