DDD01302291

ID: ALA3494515

Chembl Id: CHEMBL3494515

PubChem CID: 42953948

Max Phase: Preclinical

Molecular Formula: C18H21N3O3S

Molecular Weight: 359.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccsc1

Standard InChI:  InChI=1S/C18H21N3O3S/c1-21(2)15(11-6-7-25-10-11)9-19-17(23)13-8-12-14(20-18(13)24)4-3-5-16(12)22/h6-8,10,15H,3-5,9H2,1-2H3,(H,19,23)(H,20,24)

Standard InChI Key:  AQESECCNULWVGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494515

   N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-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: 359.45

Molecular Weight (Monoisotopic): 359.1304

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.16

CX Basic pKa: 6.80

CX LogP: 0.89

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.93

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