DDD01295582

ID: ALA3487856

Chembl Id: CHEMBL3487856

PubChem CID: 45821450

Max Phase: Preclinical

Molecular Formula: C14H22N6OS

Molecular Weight: 322.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1nnc(NC(=O)NC(C)Cn2cccn2)s1

Standard InChI:  InChI=1S/C14H22N6OS/c1-4-11(5-2)12-18-19-14(22-12)17-13(21)16-10(3)9-20-8-6-7-15-20/h6-8,10-11H,4-5,9H2,1-3H3,(H2,16,17,19,21)

Standard InChI Key:  NJFNDSJGLVYOAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487856

   1-(5-Pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(1-pyrazol-1-ylpropan-2-yl)urea

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: 322.44

Molecular Weight (Monoisotopic): 322.1576

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: 2.48

CX LogP: 2.46

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -2.83

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