DDD01296479

ID: ALA3488746

Chembl Id: CHEMBL3488746

PubChem CID: 71872201

Max Phase: Preclinical

Molecular Formula: C16H21N5O2S

Molecular Weight: 347.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCOC(CNc2cccnn2)C1)NCc1cccs1

Standard InChI:  InChI=1S/C16H21N5O2S/c22-16(18-10-14-3-2-8-24-14)12-21-6-7-23-13(11-21)9-17-15-4-1-5-19-20-15/h1-5,8,13H,6-7,9-12H2,(H,17,20)(H,18,22)

Standard InChI Key:  JVWRWWJDCFCKMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3488746

   2-[2-[(pyridazin-3-ylamino)methyl]morpholin-4-yl]-N-(thiophen-2-ylmethyl)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: 347.44

Molecular Weight (Monoisotopic): 347.1416

AlogP: 0.97

#Rotatable Bonds: 7

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: 5.09

CX LogP: 0.24

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -2.71

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