DDD01253279

ID: ALA3481940

Chembl Id: CHEMBL3481940

PubChem CID: 50975032

Max Phase: Preclinical

Molecular Formula: C15H20N6OS

Molecular Weight: 332.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ncnc1C1CC(=O)NCc2nc(N3CCCC3)sc21

Standard InChI:  InChI=1S/C15H20N6OS/c1-2-21-14(17-9-18-21)10-7-12(22)16-8-11-13(10)23-15(19-11)20-5-3-4-6-20/h9-10H,2-8H2,1H3,(H,16,22)

Standard InChI Key:  CQBJOGBRKGYXGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3481940

   8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-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: 332.43

Molecular Weight (Monoisotopic): 332.1419

AlogP: 1.51

#Rotatable Bonds: 3

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.10

CX Basic pKa: 2.21

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: -1.47

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