DDD01298364

ID: ALA3490611

Chembl Id: CHEMBL3490611

PubChem CID: 32015492

Max Phase: Preclinical

Molecular Formula: C17H22N4OS

Molecular Weight: 330.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnnc1C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1

Standard InChI:  InChI=1S/C17H22N4OS/c1-20-11-18-19-16(20)12-6-8-21(9-7-12)17(22)15-10-13-4-2-3-5-14(13)23-15/h10-12H,2-9H2,1H3

Standard InChI Key:  ZLTMAHPYPJFLPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490611

   [4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

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: 330.46

Molecular Weight (Monoisotopic): 330.1514

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -2.28

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