DDD01305045

ID: ALA3497246

Chembl Id: CHEMBL3497246

PubChem CID: 45887516

Max Phase: Preclinical

Molecular Formula: C18H26N4OS2

Molecular Weight: 378.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(CC(=O)Nc2nc(CN3CCCCCC3)cs2)cs1

Standard InChI:  InChI=1S/C18H26N4OS2/c1-13(2)17-19-14(11-24-17)9-16(23)21-18-20-15(12-25-18)10-22-7-5-3-4-6-8-22/h11-13H,3-10H2,1-2H3,(H,20,21,23)

Standard InChI Key:  NCHIFXPPSKAARI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497246

   N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide

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: 378.57

Molecular Weight (Monoisotopic): 378.1548

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: 6.87

CX LogP: 3.81

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -2.42

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